acd/labs software for physical chemistryacd/chemsketch acd/pka accuracy extender display the...
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A d v a n c e d C h e m i s t r y D e v e l o p m e n t A C D / L a b s 143
Tel: 1(416) 368-3435 • Fax: 1(416) 368-5596 • Toll Free: 1(800) 304-3988 • [email protected] • www.acdlabs.com
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PhysChem
Predict and Database Molecular Physical Properties
ACD/pKa DB
ACD/LogP DB
ACD/Solubility DB
ACD/LogD Suite
ACD/LogD Sol Suite
ACD/Sigma
ACD/Boiling Point
Choose Structural Modifications to Optimize Properties
ACD/Structure Design Suite
Perform Batch Calculations
ACD/PhysChem Batch
Enterprise-Wide Integration and Deployment
A d v a n c e d C h e m i s t r y D e v e l o p m e n t A C D / L a b s144
Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing and Databasing • Enterprise Solutions
Predict Before You Synthesize
Predict Before You Measure
Advanced Chemistry Development, Inc., (ACD/Labs) is committed to building software
that uses chemical structures to develop a deeper understanding of the analytical,
chemical, and biological behavior of organic compounds. Our suite of PhysChem
predictive tools allows researchers to evaluate a broad range of molecular properties
based on chemical structure even before the compound is synthesized. Knowledge of
molecular physical properties and individual contributions of particular molecular
fragments are invaluable in relating structural features with physicochemical
properties. A good understanding of these relationships helps the chemist to select
substituents that will furnish desired physicochemical properties in future compounds
for either pharmaceutical or environmental endpoints. ACD/Structure Design Suite
has specifically been designed for use in the optimization of novel lead compounds to
fine-tune and balance physical and molecular properties that impact drug-like ADME
parameters, and for agrochemical synthesis of targeted pesticides.
Our distinctive algorithms and extensive training sets of experimental values provide
top-quality accuracy of prediction for a wide range of chemical classes. Training of
the algorithms with the customer’s own experimental pKa, logP, and solubility values
further enhances the accuracy of prediction for novel chemical classes. Insight into
the calculation protocol allows chemists to better understand the structural
relationships that define the physicochemical properties of their compounds. Multiple
input and output formats, a variety of deployment options, and compatibility with
major third-party software packages and computer platforms make ACD/Labs
PhysChem products the preferred choice for chemical, biotech, and pharmaceutical
corporations.
The premier quality of our software is confirmed by numerous third-party reviews. A
number of major pharmaceutical companies have made ACD/Labs PhysChem tools
available to their scientists worldwide to assist them in making educated decisions in
drug design, preformulation, and physical property profiling. ACD/Labs PhysChem
products have been used to calculate properties for over 13 million organic structures
in the CAS Registry. This information is used daily by scientists worldwide when they
access compound information through STN®, SciFinder®, and SciFinder Scholar.
Who is it for?
• Medicinal chemists
• Preformulation specialists
• Computational chemists
• Cheminformatics specialists
• Agrochemical specialists
• High-throughput chemistry labs
• Compound acquisition groups of pharmaceutical companies
• Educators looking for an interactive way to teach chemistry to their students
O
O
NH
CH3
H
H
NH
N
O
CH3 CH3
CH3
NO
O
O
O
O
CH3
CH3
CH3
CH3
NH
N
O
CH3CH3
CH3
NCH3
O
O
O
O
CH3
N
NH
O
O
O
CH3
CH2
CH3
CH3
A d v a n c e d C h e m i s t r y D e v e l o p m e n t A C D / L a b s 145
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Table of ContentsMolecular Physical Property Prediction
Page
Calculate pKa values for your compound 146
Look up pKas in the database of experimental values 147
Use measurements to extend the accuracy of pKa prediction 147
Predict logP for the neutral form of your compound 149
Retrieve experimental logP values from the database 149
Calculate Polar Surface Area, Freely Rotatable Bonds, 149and Rule-of-5 properties
Train the logP prediction engine with your own data 150
Calculate the aqueous solubility of your compound as 152a function of pH
Search through the database of experimental solubility values 153
Use measurements to improve the accuracy of solubility prediction 153
Understand the pH profile of logD, and the 155pH dependent distribution of ionic species
Rapidly identify and evaluate structural modifications 158to aid in the optimization of the required properties
Evaluate a variety of Hammett sigma constants for 160selected fragments of your molecule or the substituents of your library
Predict the boiling point or vapor pressure of your compound 160
Calculate any or all of the chosen properties in Batch mode, 161suitable for working with tens of thousands of compounds at a time with minimal operator intervention
Calculate liquid molecular properties 162
Enable chemically intelligent structure handling and reporting 162
Provide access to computational tools for your whole organization 163
Automatically populate your MDL ISIS database with calculated values 163
Occasional users can access
ACD/Labs physicochemical
predictors and databases at
ACD/Labs Online
http://ilab.acdlabs.com
All product names throughout
this catalog are trademarks or
registered trademarks of their
respective holders.
A d v a n c e d C h e m i s t r y D e v e l o p m e n t A C D / L a b s146
Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing and Databasing • Enterprise Solutions
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ACD/pKa DB
ACD/LogD Suite and ACD/LogD Sol Suite
ACD/LogP DB
ACD/Solubility DB
ACD/Sigma
ACD/Boiling Point
ACD/PhysChem Batch
ACD/PhysChem Accuracy Extender
ACD/pKa Accuracy Extender
ACD/PhysChem Accuracy Extender
ACD/Structure Design Suite
ACD/MedChem Substituent Databases
ACD/PhysChem Accuracy Extender
Biologically active compounds should not be presumed to be neutral
species. Their ionization is described by pKa values.
ACD/pKa DB calculates accurate acid-base ionization constants
(pKa values) at 25°C and zero ionic strength in aqueous solutions for
almost any organic or inorganic structure. The accuracy of the
calculations is typically better than ±0.2 pKa units except for highly
complex structures or poorly characterized substituents, where the
accuracy is usually within ±0.5 pKa units.
Understand the behavior of your compounds in solution. Let the industry standard, ACD/pKa DB,predict accurate acid-base ionization constants for your compound.
ACD/pKa DB also includes:
ACD/ChemSketchACD/pKa Accuracy Extender
Display the chemical structure, pKa calculationsprotocol, references, and any additional datafor at-a-glance review.
Choose to calculate:
• Apparent pKa (exact or approximate) that
simulates experiment
• pKa microconstant for the drawn form,
with any combination of dissociated and
non-dissociated centers
• Single-value pKa for each dissociation
center when all other centers are
presumed neutral
Predict pKa Values
Draw, import, or edit chemical
structures. Produce quality
reports with ACD/ChemSketch
See Pg. 184
Exp. 12.01, 11.35, 7.83, 6.97, 2.90, 2.20 Calc. 12.08, 11.48, 8.24, 7.64, 2.97, 2.56
Exp. 3.72Calc. 3.82 ±0.10
Exp. 6.37Calc. 6.40 ± 0.30
Calculate properties for up to
999 structures at a time
See Pg. 156
A d v a n c e d C h e m i s t r y D e v e l o p m e n t A C D / L a b s 147
Tel: 1(416) 368-3435 • Fax: 1(416) 368-5596 • Toll Free: 1(800) 304-3988 • [email protected] • www.acdlabs.com
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ACD/pKa DB
ACD/LogD Suite and ACD/LogD Sol Suite
ACD/LogP DB
ACD/Solubility DB
ACD/Sigma
ACD/Boiling Point
ACD/PhysChem Batch
ACD/PhysChem Accuracy Extender
ACD/pKa Accuracy Extender
ACD/PhysChem Accuracy Extender
ACD/Structure Design Suite
ACD/MedChem Substituent Databases
ACD/PhysChem Accuracy Extender
This expert tool allows users to define a new
ionization center and point of attachment for
a variable substituent, and assign a relevant
Hammett/Taft equation to define and
improve the accuracy of pKa prediction for
new chemical classes.
Use measurement data to increase the accuracy of pKa prediction.
The ACD/pKa DB Internal Database contains over
15,900 chemical structures with associated pKa
measurements. Experimental data was provided
in part by the internationally renowned BioByte
Corporation, making the ACD/pKa internal
database the largest commercially available
experimental pKa database.
Use Our Extensive Database of pKa Values, or Create Your Own
Since prediction is most valuable for novel compounds and classes, for which
no measured values may be available, it is essential to have a means of
expanding prediction accuracy to new chemical space. ACD/pKa DB offers
two tools that enable this type of customization:
• System Training with experimental pKa data
• ACD/pKa Accuracy Extender to design custom Hammett/Taft equations for
particular novel chemical classes. Resulting equations can be used for all
calculations made for this class by any ACD/Labs product that employs
pKa predictionSystem Training
Use Your Own Quality Measurements to Augment the Prediction
Create your own user databasesof pKa values. These databasesare not only handy for organizingyour in-house pKa data, but alsouseful for training the predictionalgorithm to enhance structuraldiversity and increase theaccuracy of prediction for yournovel/proprietary compoundclasses. Search by structure,fragment, or structural similarity,as well as values and references.
N+
O-
O
N+
O-
O
N+
O-
O
N+
O-
O
R C-
N+
O-
O
N+
O-
O
N+
O-
O
N+
O-
O
R-H+
+H+
R Substituent Experimental pKa Calculated pKa(before training)
Calculated pKa(after training)
a b b
-H –2.70 ± 0.1 –0.28 ± 0.50 –2.70 ± 0.01
-Cl –2.82 ± 0.1 –0.04 ± 0.50 –3.08 ± 0.1
-NO2 –3.5 ± 0.1 –0.83 ± 0.50 –3.87 ± 0.1
Average Deviation 2.62 0.21
a) Tables of rate and equilibrium constants of heterolytic organic reactions, Ed. V. A. Palm, Moscow, 1975b) Calculated using ACD/pKa DB version10.0
ACD/pKa DB continued...
A d v a n c e d C h e m i s t r y D e v e l o p m e n t A C D / L a b s148
Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing and Databasing • Enterprise Solutions
A detailed look at ACD/pKa DB features
Prediction Calculate several different pKa values:
• Apparent pKa (exact or approximate)
• pKa microconstant for the drawn form
• Single-value pKa for each dissociation center when all othercenters are presumed neutral
Improve the accuracy of prediction for novel classes by training thealgorithm with your own data
Check and choose tautomeric forms
Compute your values at the highest speed while maintaining anoutstanding quality of calculation
DisplayView the chemical structure, explanation of pKa calculations,references, and any applicable warnings
Relate the calculated pKa values to the corresponding ionizationcenters
Review the predominant ionization forms and calculation protocol
Display up to 999 structures with the calculated pKa values in theHistory window
Highlight the fragments of the molecule that were requested in theoriginal query, and choose the color of display
Content/Library Search the internal database which contains over 15,900 structureswith experimental pKa data and references to the original researchand review papers. The database is searchable by structure, structuresimilarity, substructure, IUPAC name, pKa value, and other fields
Search the database for tautomeric forms
View database entries individually, in Tile view, or as a table
Choose structures or values for further review by selecting the recordsin Table or Tile view
Reporting Customize and print your results. Add references and calculationprotocols to the printout
Send a History file or Database record by e-mail from within thesoftware
Print reports directly from a custom designed screen form
DatabasingBuild your own User Databases of pKa values
Set a warning for inconsistent data entry
Compare, merge, or find common intersecting records in thedatabases
Use Boolean logic and comparison operators to perform advancedsearches
Create graphs in the database window for better data visualization
Add formulas into database fields to create customized queries
Take advantage of our database format (PhysChem Database—*.pcd), where each record can also include logP, logD, solubility, andpKa experimental values, depending on the selection of availablemodules
Input/Output Use the intuitive ACD/ChemSketch interface to draw or importchemical structures
Import and process SDfiles with up to 999 structures using thedesktop package. For an SDfile of chemical structures without pKavalues, the program will automatically calculate pKa data on import
Map data to the chosen fields during import from an SDfile
Export results in SDfile format, and customize fields while maintainingoriginal attributes
Advanced ToolsTrain the prediction engine with User Databases of pKa values toenhance the structural diversity and increase the accuracy ofprediction for your novel/proprietary compound classes
Take advantage of augmented training options that help users easilyselect compounds for training via a series of checklists and menucommands
Train the algorithms with multiple databases simultaneously toreduce training times
Use the advanced training tool—ACD/pKa Accuracy Extender
Utilise add-ons to resolve specific challenges, e.g., remove thecounter-ions from salts drawn with a covalent bond or in ionic form
Take advantage of easy-to-use scripting tools to calculate additionalparameters
IntegrationACD/Labs' PhysChem desktop prediction modules are closelyintegrated to provide a simple workflow
Add results from your own computational tools to the ACD/LabsPhysChem databases
Take advantage of the additional flexibility afforded via MDL ISISintegration
Calculate thousands of pKa values at once (ACD/PhysChem Batch)
Enable pKa calculation in the Calculate Properties options of otherACD/Labs products
ACD/pKa DB is part of ACD/LogD Suite and ACD/LogD Sol Suite
For more information, please visit our Web site atwww.acdlabs.com/pka/
For a complete listing of available structure drawing and reportingfeatures, refer to the ACD/ChemSketch description (pg. 184)
A d v a n c e d C h e m i s t r y D e v e l o p m e n t A C D / L a b s 149
Tel: 1(416) 368-3435 • Fax: 1(416) 368-5596 • Toll Free: 1(800) 304-3988 • [email protected] • www.acdlabs.com
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ACD/LogD Suite and ACD/LogD Sol Suite
ACD/LogP DB
ACD/Solubility DB
ACD/Sigma
ACD/Boiling Point
ACD/PhysChem Batch
ACD/PhysChem Accuracy Extender
ACD/pKa Accuracy Extender
ACD/PhysChem Accuracy Extender
ACD/Structure Design Suite
ACD/MedChem Substituent Databases
ACD/PhysChem Accuracy Extender
For neutral compounds, logP serves as a quantitative descriptor of
lipophilicity. With ACD/LogP DB, you can obtain the octanol-water
partition coefficient (logP), and calculate molecular Polar Surface Area
(PSA), Freely Rotatable Bonds (FRB), and Lipinski’s “Rule-of-5”
parameters. Accuracy of logP calculation in most cases is ±0.3 logP
units or better. In addition, ACD/LogP DB predicts the
bioconcentration factor and the organic carbon adsorption
coefficient for the neutral form of your compound.
LogP defines lipophilicity, the major determinant of pharmacokinetic properties.
ACD/LogP DB also includes:
ACD/ChemSketchACD/PhysChem Accuracy Extender (LogP module)
ACD/LogP DB uses the structure-fragment approach toaccurately predict the partition coefficient. New fragmentalincrements are added with each new release.
Review the calculationprotocol used to calculatethe logP value. Predict themolecular Polar SurfaceArea (PSA), Freely RotatableBonds (FRB), and Lipinski’s“Rule-of-5” parameters.
Predict LogP and Related Properties
The internal database of experimental logP
values contains over 18,400 compounds.
View the internal logP database oryour own logP database inmultiple record tile or table view.
Reference Thousands of Experimental Values, and Store Your Own
Electrolyte Groups That Dissociate During Partitioning
Display Warning in ACD/LogP DB
Display pH Dependence in ACD/LogD Suite
Search in User Database
Search in LogP Site of Potential Tautomeric
Rearrangement
Inter-fragmental Interactions
Unique Fragment, not Found in the Internal Fragment
Databases
Display Warning
Use Secondary Algorithms
Trained Increments
Draw, import, or edit chemical
structures. Produce quality
reports with ACD/ChemSketch
See Pg. 184
Calculate properties for up to
999 structures at a time
See Pg. 156
Obtain single logP value
calculations in
ACD/ChemSketch
See Pg. 184
A d v a n c e d C h e m i s t r y D e v e l o p m e n t A C D / L a b s150
Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing and Databasing • Enterprise Solutions
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ACD/LogD Suite and ACD/LogD Sol Suite
ACD/LogP DB
ACD/Solubility DB
ACD/Sigma
ACD/Boiling Point
ACD/PhysChem Batch
ACD/PhysChem Accuracy Extender
ACD/pKa Accuracy Extender
ACD/PhysChem Accuracy Extender
ACD/Structure Design Suite
ACD/MedChem Substituent Databases
ACD/PhysChem Accuracy Extender
Developed for advanced users, ACD/PhysChem Accuracy Extender
(LogP module) provides a sophisticated means of improving
prediction accuracy using your in-house measurements. This
advanced training capability makes ACD/Labs' LogP and LogD
products unsurpassed in both quality and versatility. ACD/PhysChem
Accuracy Extender helps users take full advantage of their own work
by extracting fragments and interaction increments from their
structures and training the ACD/LogP software with the available
experimental data.
Achieve high-throughput and high accuracy by enhancing prediction with targeted measurements.
1) Import structures from an SDfile that contains experimentallogP or logD values. Corresponding databases of fragmentsand chains are created automatically. You can edit thedatabases, adding new fragments when you see fit, andmanually define your own user fragments.
Compare ACD/LogP SystemTraining and ACD/PhysChem
Accuracy Extender
System Training ACD/PhysChem Accuracy Extender
Easy to use Powerful expert tool
Improves accuracy for related compounds Extends accuracy to diverse chemical space
No analysis required by user Offers results analysis, statistics, and diagnostic ability
Ideal for small training data sets Generally requires large training data sets
4) Edit the increment values for new fragments and chainscalculated by the program, delete unwanted moleculesfrom the calculation, and recalculate the regression.
5) Combine the resulting files with the standard ACD/LogPDB fragment databases to dramatically improve thequality of calculation for logP, logD, and pH-dependentsolubility.
3) Review thecalculations toexamine the list ofstructures used indetermining a specificincrement, or graph allor a subset of the datato view moleculescontaining a specificchain or fragment.
2) Based on your selected list,ACD/PhysChem Accuracy Extendercalculates increments for new fragments,and chains from your molecules.
Use Your Own Measurements and Proprietary Chemistry to ImproveACD/LogP DB Prediction with ACD/LogP System Training and ACD/PhysChemAccuracy Extender (LogP module)
ACD/LogP DB continued...
In our test, it took 20
minutes to perform the
regression for a dataset
with 7710 structures,
from which 3946 new
fragment increments
were obtained
A d v a n c e d C h e m i s t r y D e v e l o p m e n t A C D / L a b s 151
Tel: 1(416) 368-3435 • Fax: 1(416) 368-5596 • Toll Free: 1(800) 304-3988 • [email protected] • www.acdlabs.com
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A detailed look at ACD/LogP DB features
PredictionCalculate the following properties for the neutral form of a molecule:• LogP and the Calculation Protocol• Polar Surface Area (PSA)• Freely Rotatable Bonds (FRB)• Number of H-Donors and Acceptors• Bioconcentration Factor and the Organic Carbon Absorption
Coefficient for the neutral species
Check the “Rule of 5” properties
Check and choose tautomeric forms
Improve the accuracy of prediction for novel classes by training thealgorithm with your own data
DisplayView the chemical structure of your compound with clearly markedinternally-defined fragments used for the calculation
Display up to 999 structures with the calculated logP values
Highlight the fragments of the molecule that were requested in theoriginal query. Choose the color of display and atom color
Content/LibraryTake advantage of an internal database of experimental logP valueswhich contains over 18,400 compounds with references to theoriginal scientific articles or reviews
Search the database by structure, substructure, IUPAC name, logPvalue, and other fields. Also, search for tautomeric forms
View database entries individually, in Tile view , or as a table
Choose structures or values for further review by selecting the recordsin Table or Tile view
DatabasingCreate graphs in the database window for better data visualization
Add formulas to database fields to create customized queries
Take advantage of our database format (PhysChem Database—*.pcd), where each record can also include logP, logD, solubility, andpKa experimental values, depending on the selection of availablemodules
Build your own User Database of logP values to organize andsearch your in-house logP data
Set a warning for inconsistent data entry
Compare, merge, or find common intersecting records in thedatabases
Use Boolean logic and comparison operators to perform advancedsearches
ReportingCustomize, print, or copy your report to the clipboard. Add referencesand the calculation protocol
Send a History file or Database record by e-mail
Print reports directly from a custom designed screen form
Import/ExportImport and process SDfiles with up to 999 structures using thedesktop ACD/LogP DB package. For an SDfile of chemical structures,the program will automatically calculate logP data on import
Export results in SDfile format, and customize fields while maintainingoriginal attributes
Advanced ToolsUse your own User Databases for algorithm training to extendstructural diversity and increase the accuracy of prediction for yournovel/proprietary compound classes
Take advantage of the training options that help users easily selectcompounds for training via checklists and menu commands
Train with multiple databases simultaneously to reduce training timeand improve the accuracy of calculations for user datasets
Take advantage of easy-to-use scripting tools to calculate additionalparameters
Transfer logP user data to a logP user fragments file
View the histogram of structures and user-defined experimental dataused in System Training
Use the advanced training tool for LogP/LogD products—ACD/PhysChem Accuracy Extender (LogP module), featuring:
• Step-by-step wizard option
• Convenient and user-friendly results window
Complete regression analysis for thousands of compounds in minutes
Use the convenient add-ons to resolve specific challenges, e.g.,remove the counterions from salts drawn with a covalent bond or inionic form
IntegrationACD/Labs' PhysChem desktop prediction modules are closelyintegrated to provide a simple workflow
Add results from your own computational tools to the ACD/LabsPhysChem databases
Benefit from enhanced integration with ACD/ChromManager: transfer experimental chromatographic data (containing logP)into the logP training database
Take advantage of the additional flexibility afforded via MDL ISISintegration
Calculate thousands of logP values at once (ACD/PhysChem Batch)
Enable logP, BCF, and Koc calculations in the Calculate Propertiesoptions of other ACD/Labs products
ACD/LogP DB is part of ACD/LogD Suite and ACD/LogD Sol Suite
For more information, please visit our Web site atwww.acdlabs.com/logp/
For a complete listing of available structure drawing and reportingfeatures, refer to the ACD/ChemSketch description (pg. 184)
A d v a n c e d C h e m i s t r y D e v e l o p m e n t A C D / L a b s152
Spectroscopy • Chromatography • PhysChem • Chemical Naming • Drawing and Databasing • Enterprise Solutions
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ACD/LogP DB
ACD/Solubility DB
ACD/Sigma
ACD/Boiling Point
ACD/PhysChem Batch
ACD/PhysChem Accuracy Extender
ACD/pKa Accuracy Extender
ACD/PhysChem Accuracy Extender
ACD/Structure Design Suite
ACD/MedChem Substituent Databases
ACD/PhysChem Accuracy Extender
Get early insight into your molecule’s properties through the
prediction of aqueous solubility at any pH. Find out if your newly
synthesized solvent-soluble compound has the potential to become
an orally-administered drug. ACD/Solubility DB determines the
aqueous solubility of organic compounds for pH values from 0.0 to
14.0, at 25°C. The accuracy of calculations for simple structures is
usually better than 0.2-0.5 logS units; for complex structures, it is
better than 0.5-1.0 logS units.
Accurate prediction of solubility as a function of pH.
ACD/Solubility DB also includes:
ACD/ChemSketchACD/PhysChem Accuracy Extender
Review predicted apparent solubility vs. pHprofile, intrinsic solubility, and solubility inunbuffered water for your structure, as well asreferences to experimental research, in theResults window.
Display the relativeconcentrations of allionic forms of yourcompound as afunction of pH.
In a study of 2094 compounds of pharmaceuticalinterest, 88.5% of the predictions had a maximumabsolute error of prediction below 1 log unit, ascompared to 84% in version 8.0.
Calculate Aqueous Solubility
Export your predicted Solubilityprofile to ACD/Curve Managerto process and store it togetherwith the experimentally derivedsolubility graphs
ACD/Curve Manager (Pg. 108)
40%
60%
80%
100%
0.5 1 1.5 2 2.5 3
Maximum Absolute Error
Cu
mu
lati
veF
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ion
Draw, import, or edit chemical
structures. Produce quality
reports with ACD/ChemSketch
See Pg. 184
Calculate properties for up to
999 structures at a time
See Pg. 156
A d v a n c e d C h e m i s t r y D e v e l o p m e n t A C D / L a b s 153
Tel: 1(416) 368-3435 • Fax: 1(416) 368-5596 • Toll Free: 1(800) 304-3988 • [email protected] • www.acdlabs.com
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ACD/pKa DB
ACD/LogD Suite and ACD/LogD Sol Suite
ACD/LogP DB
ACD/Solubility DB
ACD/Sigma
ACD/Boiling Point
ACD/PhysChem Batch
ACD/PhysChem Accuracy Extender
ACD/pKa Accuracy Extender
ACD/PhysChem Accuracy Extender
ACD/Structure Design Suite
ACD/MedChem Substituent Databases
ACD/PhysChem Accuracy Extender
This advanced tool provides expert users with the ability
to add new increments (fragments) to the existing
prediction model, in order to increase the accuracy of
solubility predictions for specific classes of organic
compounds. Structures and corresponding experimental
values (imported from ACD/ChemSketch or as SDfiles) are
incorporated in regression calculations to evaluate new
structural fragments and their associated solubility
increments. The additional increments are then
combined with ACD/Labs’ internal pool of experimental
values to augment solubility predictions.
Augment predictions with experimental data for new structural fragments.
Two types of training are available forACD/Labs' solubility algorithm:
1. System Training with experimentalsolubility values from a user’s database
2. Expert algorithm enhancement withACD/PhysChem Accuracy Extender(Solubility module)
When carrying out algorithm training,users can choose the type of solubilitydata they are interested in: intrinsicsolubility or solubility at a specific pH. Inthe latter case, intrinsic solubility will becalculated and marked accordingly.
Create your own databases of solubility
values using ACD/Solubility DB. Look up a
compound in the internal database of
over 6000 compounds with experimental
solubility values. This internal database is
fully searchable and contains chemical
structures, names, synonyms, IUPAC
names, experimental data, and references
to the original articles.
Solubility trainingwindow
Experimentalsolubility values are accepted in 61different units ofmeasurement, from“grams per liter” to“mole fraction”.
ACD/PhysChem AccuracyExtender offers a Wizardto help users build newincrement datasets andevaluate the results.
Look up Experimental Values, from Your Own Lab orfrom Publicly Available Sources
Train the solubility calculation algorithm
with experimental solubility values to
improve prediction accuracy for novel or
unique chemical classes.
Use Experimental Solubility Data to Augment the Prediction
ACD/Solubility DB continued...
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A detailed look at ACD/Solubility DB features
PredictionCalculate several types of solubility:
• Intrinsic solubility or solubility of a neutral form of the compound
• Solubility as a function of pH
• Solubility observed when a pure compound is added to pure (unbuffered) water
Check and choose tautomeric forms
Improve the accuracy of prediction for novel classes by training thealgorithm with your own data
DisplayView the chemical structure and results of the solubility calculation asa function of pH in graphic and tabular forms
View the content of each ionic form of your compound in thesolution as a function of pH
Obtain values for intrinsic solubility and solubility of the purecompound in water with the corresponding pH
Display up to 999 structures with the calculated values in theHistory window
Highlight the fragments of the molecule that were requested in theoriginal query. Choose the color of display and atom color
Content/LibrarySearch the internal database which contains experimental solubilitydata with experimental conditions, if available. The database issearchable by structure, structure similarity, substructure, IUPAC name,solubility value, and other fields
Internal database contains over 6000 chemical structures withreferences to the original research and review papers
Choose structures or values for further review by selecting the recordsin Table or Tile view
DatabasingCreate your own Solubility Databases to store experimentalsolubility values
Set a warning for inconsistent data entry
Compare, merge, or find common intersecting records in thedatabases
Use Boolean logic and comparison operators to perform advancedsearches
Create graphs in the database window for better data visualization
Add formulas into database fields to create customized queries
Take advantage of our database format (PhysChem Database—*.pcd), where each record can also include logP, logD, solubility, andpKa experimental values, depending on the available modules
ReportingCustomize and print your results. Add references and calculationreports to the print out
Send a History file or Database record by e-mail from within thesoftware
Print reports directly from a custom designed screen form
Import/ExportUse the intuitive ACD/ChemSketch interface to draw or importchemical structures
Import and process SDfiles with up to 999 structures using thedesktop ACD/Solubility DB package. The program will automaticallycalculate the intrinsic solubility on import
Map data to the chosen fields during import from an SDfile
Export results in SDfile format, and customize fields while maintainingoriginal attributes
Advanced ToolsUse your own User Databases for algorithm training to extendstructural diversity and increase the accuracy of prediction for yournovel/proprietary compounds. Train with multiple databasessimultaneously to reduce training time and improve the accuracy ofcalculations for user datasets
Use the advanced training tool—ACD/PhysChem AccuracyExtender (Solubility module)–featuring the step-by-step wizardoption to build new fragmental increments and augment predictionaccuracy
Take advantage of easy-to-use scripting tools to calculate additionalparameters
Use convenient add-ons to resolve specific challenges, e.g., removethe counterions from salts drawn with a covalent bond or in ionicform
IntegrationACD/Labs' PhysChem desktop prediction modules are closelyintegrated to provide a simple workflow
Add results from your own computational tools to the ACD/LabsPhysChem databases
Take advantage of the additional flexibility afforded via MDL ISISintegration
Calculate thousands of solubility values at once (ACD/PhysChemBatch)
Enable solubility calculations in the Calculate Properties options ofother ACD/Labs products
Export the solubility pH profile to ACD/Curve Manager
ACD/Solubility DB is part of ACD/LogD Sol Suite
For more information, please visit our Web site atwww.acdlabs.com/solubility/
For a complete listing of available structure drawing and reportingfeatures, refer to the ACD/ChemSketch description (pg. 184)
A d v a n c e d C h e m i s t r y D e v e l o p m e n t A C D / L a b s 155
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ACD/LogD Suite and ACD/LogD Sol Suite
ACD/LogP DB
ACD/Solubility DB
ACD/Sigma
ACD/Boiling Point
ACD/PhysChem Batch
ACD/PhysChem Accuracy Extender
ACD/pKa Accuracy Extender
ACD/PhysChem Accuracy Extender
ACD/Structure Design Suite
ACD/MedChem Substituent Databases
ACD/PhysChem Accuracy Extender
ACD/LogD Suite includes, in addition to the unique tool for calculation
of logD (ACD/LogD), the fully-featured ACD/pKa DB and ACD/LogP DB
programs for calculating individual ionization constants and partition
coefficients of neutral species, and ACD/Sigma, which allows you to
obtain electronic substituent constants.
In addition, this package also predicts polar surface area, number of
freely rotatable bonds, and pH profiles of bioconcentration factor
(BCF), adsorption coefficient (Koc), and “Rule-of-5” properties.
ACD/LogD Sol Suite also delivers fully-featured ACD/Solubility DB for
the calculation of aqueous solubility of electrolytes and non-
electrolytes at any pH, in addition to the above mentioned array of
tools.
A comprehensive toolset for evaluating the PhysChem properties of prospective compounds.
ACD/LogD Suite includes:
ACD/LogDACD/pKa DB with ACD/pKa Accuracy ExtenderACD/LogP DB ACD/PhysChem Accuracy Extender (LogP module)ACD/SigmaACD/ChemSketch
ACD/LogD Sol Suite includes:
ACD/Solubility DBACD/LogDACD/pKa DB with ACD/pKa Accuracy ExtenderACD/LogP DBACD/PhysChem Accuracy ExtenderACD/SigmaACD/ChemSketch
Review components of thelogD calculation and the pHdependant logD profile.Display logD, Koc, and BCF pHprofiles, calculated with orwithout ion-pair partitioning,to gain insight into thebehavior of your compound.
Review the relative concentrationsof all ionic forms of yourcompound as a function of pH.
Partially Dissociated Species DO EXISTin Octanol-Water Solutions!
The key component of ACD/LogD Suite is its
LogD module. LogP, the partition coefficient
for neutral species, is not an appropriate
descriptor for partially dissociated
compounds. Instead, logD, the distribution
coefficient, is the key parameter.
ACD/LogD, pH-Dependent Octanol-Water Distribution Coefficient
Draw, import, or edit chemical
structures. Produce quality
reports with ACD/ChemSketch
See Pg. 184
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For small libraries and data sets with fewer than
999 structures, you can import and process
SDfiles using the standalone desktop software.
Calculated properties can be exported back to
the SDfile with all of the original data intact, or
saved as a report from a customized
ACD/ChemSketch reporting template. All
calculation protocols can be reviewed one-by-
one through the standard ACD/Labs desktop
interface.
For customers who haveseveral ACD/PhysChemmodules, the integratedinterface allows the fullphysicochemical profile ofeach compound to becalculated at the press of abutton, viewed in a singlescreen (History Window),easily compiled into a report,and exported to an SDfile.
Assisted Multi-Generation (AMG) Capability
Each of the separate PhysChem modules
contains its own database of experimental
values with structures and references to the
original research. When a number of modules
are installed together (such as in ACD/LogD
Suite), users gain access to a single unified
database that accumulates a wealth of
experimental knowledge. Futhermore, users can
create their own databases of experimental
results that can be used to train ACD/Labs
prediction algorithms with unique values
characteristic of their distinctive chemistry.
Stored data can be retrieved through a variety of
search options, including search by structure,
substructure, structural similarity, stereoisomers,
text, physicochemical property values, and user-
defined values. Custom rules of data
interpretation can be set by adding formulas to
the data fields (boolean and comparison
operators are also accepted). The quality of
stored information can be controlled via data
entry forms.
Customers can add results from their own
computational tools to ACD/Labs’ PhysChem
databases through file exchange in the broadly
accepted MDL SDfile format.
Unified Database of Physicochemical Properties
Multiple properties of multiple compounds on your desktop.
View all experimental properties for thecompound at-a-glance, and select those tobe used in algorithm training.
View data as a table, sort,select the desired records,and export the values toMicrosoft Excel.
Create graphs to visualize data inyour database and evaluate trends.
A d v a n c e d C h e m i s t r y D e v e l o p m e n t A C D / L a b s 157
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For information on modules other than ACD/LogD, please refer to the specific product descriptions
A detailed look at ACD/LogD Suite and ACD/LogD Sol Suite features
PredictionCalculate logD at any pH with or without ion-pair partitioning
Determine the percentage of the dominant form in aqueous andorganic phases
Calculate the bioconcentration factor (BCF) and adsorption coefficient (Koc) at any pH
Check and choose tautomeric forms
DisplayView the chemical structure of your compound and a choice ofcalculated logD, BCF, or Koc as a function of pH. Compare the logDprofile with the logP value for the neutral form of the compound
Display the relative concentrations of all ionic forms of yourcompound as a function of pH
Display up to 999 structures with calculated values in the Historywindow for convenient data interpretation. All of the properties canbe viewed in one window
ReportingCustomize, print, or copy your report to the clipboard. Add referencesand the calculation protocol
Send a History file or Database record by e-mail from within thesoftware
Print reports directly from a custom designed screen form
Import/ExportUse the intuitive ACD/ChemSketch interface to draw or importchemical structures
Import and process SDfiles with up to 999 structures using thedesktop software
Export results into SDfile format; customize fields
DatabasingCreate your own database of logP or logD values, accessible via theDatabase window
Advanced ToolsUse experimental pKa, logP/logD, and solubility values from customUser Databases to improve the accuracy of logD predictions for yournovel/proprietary compounds
Mark values and compounds in the User Database of experimentalvalues to include them in System Training and improve logDcalculation accuracy
Train with multiple databases simultaneously to reduce training timeand improve the accuracy of calculations for user datasets
Use expert algorithm training tools for logP/logD, solubility, and pKaproducts—ACD/PhysChem Accuracy Extender (LogP andSolubility modules) and ACD/pKa Accuracy Extender
Take advantage of easy-to-use scripting tools to calculate additionalparameters
IntegrationACD/Labs' PhysChem desktop prediction modules are closelyintegrated to provide a simple workflow
Take advantage of our database format (PhysChem Database—*.pcd), where each record can also include logP, logD, solubility, andpKa experimental values, depending on the available modules
Add results from your own computational tools to the ACD/LabsPhysChem databases
Take advantage of the additional flexibility afforded via MDL ISISintegration
Calculate thousands of logD and related values at once(ACD/PhysChem Batch)
Export the logD pH profile to ACD/Curve Manager
For more information, please visit our Web site atwww.acdlabs.com/logdsuite/
For a complete listing of available structure drawing and reportingfeatures, refer to the ACD/ChemSketch description (pg. 184)
A d v a n c e d C h e m i s t r y D e v e l o p m e n t A C D / L a b s158
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ACD/LogP DB
ACD/Solubility DB
ACD/Sigma
ACD/Boiling Point
ACD/PhysChem Batch
ACD/PhysChem Accuracy Extender
ACD/pKa Accuracy Extender
ACD/PhysChem Accuracy Extender
ACD/Structure Design Suite
ACD/MedChem Substituent Databases
ACD/PhysChem Accuracy ExtenderACD/Structure Design Suite was developed to complement the
in-depth chemical knowledge of synthetic chemists, and to assist
them in rapidly identifying structural modifications in the design of
compounds with improved molecular physical properties that impact
ADME characteristics or environmental endpoints.
This intuitive design suite of computational tools uses property trends
and an extensive database of substituents to systematically suggest
modifications that are expected to yield the desired characteristics.
Structure Design Suite utilizes our renowned logP, pKa, logD, and
solubility prediction tools, which are used daily at nearly every major
pharmaceutical research company worldwide.
Progress from an unoptimized parent compound to a selection of analogs with the desiredphysicochemical properties.
ACD/Structure Design Suite includes:
ACD/Structure Designer moduleACD/Solubility DB ACD/LogDACD/pKa DB with ACD/pKa Accuracy ExtenderACD/LogP DBACD/PhysChem Accuracy ExtenderACD/Sigma ACD/Substituent DatabaseACD/ChemSketch
The software helps optimize the selected
fragment within a molecule to achieve the
desired molecular physical properties.
Substituent modifications expected to result in
improved properties are automatically
selected from the database using pre-defined
rules that link physicochemical properties to
structural elements of the compound (such as
a Hammett equation, or a model that
describes the impact of pKa on solubility). The
list of suggested substituent modifications can
be further refined via text and structure
searches, or cherry-picked manually. Analogs
are then automatically created via an
enumeration tool and their associated
physicochemical properties are calculated.
The structures and properties can be reviewed
and evaluated using powerful graphing tools
and a customizable interface. If necessary,
result data can be exported into Microsoft
Excel for further structure activity relationship
(SAR) studies.
NN
N
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CH3
Cl
Modify
Parent Compound
Optimize
Refine Results
Evaluate
SynthesizeOutput from ACD/Structure Design Suite:
· Selection of analogs with optimizedphysical properties and fully calculatedphysicochemical property data
· Choice of representations for results (graphical, Tile view, Table view, or individual view of fullPhysChem profile for each analog) to provide facile evaluation
A d v a n c e d C h e m i s t r y D e v e l o p m e n t A C D / L a b s 159
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Expert users can incorporate their own
models and algorithms that link chemical
structures, topological descriptors,
physicochemical properties, or other
parameters to desired endpoints for
evaluation of favorable structural
modifications to unoptimized candidates.
They can also build their own substituent
database to reflect fragments characteristic
of their proprietary chemistry.
Since the software includes a number of
ACD/Labs predictive physicochemical
modules, suggested modifications can be
further evaluated by conducting an in-depth
review of the prediction protocols. For
example, users can examine pKa values of
the parent molecule to assess the impact of
particular functional groups as revealed in
their corresponding Hammett-Taft equations;
or evaluate logD and solubility pH profiles of
suggested analogs to ensure that proposed
structural modifications result in desired
molecular properties at the pH range of
interest.
The suite comes with a database containing
over 29,000 substituent fragments. This
database includes structural information,
pKa values, molar volume, molar refractivity,
Hansch (π) constants, and a variety of
Hammett Sigma (σ) electronic substituent
constants. Retrieved data can be viewed as a
table, in Tile view, or one-by-one, and
reported in a variety of formats.
The substituent database can besearched by chemical structure,substructure, or structural similarity;and all of the included parameters,using formulas, Boolean logic, andcomparison operators.
Draw, import, or drag-and-drop
structures from existing ChemDraw files,
ISIS/Draw files, SDfiles, rxnfiles, or
molfiles directly into ACD/ChemSketch,
and create customized reports.
ACD/ChemSketch
See Pg. 184
ACD/Structure Design Suite continued...
Export your results into Microsoft Excelto help build SAR tables.
Review the full-array of molecular physical propertiesat-a-glance for each analog.
The optimization Wizard guidesusers through the process.
For more information, please visit our Web site atwww.acdlabs.com/sds/
A d v a n c e d C h e m i s t r y D e v e l o p m e n t A C D / L a b s160
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A detailed look at ACD/Sigmafeatures
PredictionCalculate:
• Hammett-type electronic substituent constants• Molar volume• Molar refractivity
DisplayView the chemical structure and results of the calculations in theintuitive ACD/ChemSketch interface
ReportingCustomize and print your results using all of the tools available viaACD/ChemSketch
IntegrationCalculate thousands of σ values at once for selected fragments ofyour molecule or the substituents of your library (also available aspart of ACD/PhysChem Batch, ACD/LogD Batch, and ACD/LogD SolBatch). Either one SDfile, containing a list of substituents, or twoSDfiles, describing the core molecule (scaffold) and the library, can beused to generate sigma values
ACD/Sigma is also part of ACD/LogD Suite and ACD/LogD Sol Suite
For more information, please visit our Web site atwww.acdlabs.com/sigma/
Calculate the sigma value for any desired substituent attached to achemical core by a single bond.
Besides several σ values, ACD/Sigma calculates steric constants(molar volume and molar refractivity) for fragments of your choice.
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ACD/LogD Suite and ACD/LogD Sol Suite
ACD/LogP DB
ACD/Solubility DB
ACD/Sigma
ACD/Boiling Point
ACD/PhysChem Batch
ACD/PhysChem Accuracy Extender
ACD/pKa Accuracy Extender
ACD/PhysChem Accuracy Extender
ACD/Structure Design Suite
ACD/MedChem Substituent Databases
ACD/PhysChem Accuracy Extender
• Rationalize experimental trends
• Correlate structural features with new properties
• Plan SAR experiments
• Design libraries
Critical physical organic parameters,available instantly.
A detailed look at ACD/Boiling Point features
PredictionCalculate:
• Boiling point at the atmospheric pressure• Vapor pressure over a wide range of temperatures• Enthalpy of vaporization at the boiling point• Flash point
DisplayView the chemical structure, boiling point vs. pressure, or vaporpressure vs. temperature in tabular form and as a graph
ReportingCustomize and print your results using all of the tools available via theACD/ChemSketch interface
Additional ToolsObtain the enthalpy of vaporization at the boiling point and flashpoint
Add experimental boiling point data
IntegrationTake advantage of the additional flexibility afforded via MDL ISISintegration
Calculate thousands of boiling point and vapor pressure valuesat once (ACD/PhysChem Batch)
Enable boiling point calculations in the Calculate Properties options ofother ACD/Labs products
For more information, please visit our Web site atwww.acdlabs.com/bp/
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ACD/LogD Suite and ACD/LogD Sol Suite
ACD/LogP DB
ACD/Solubility DB
ACD/Sigma
ACD/Boiling Point
ACD/PhysChem Batch
ACD/PhysChem Accuracy Extender
ACD/pKa Accuracy Extender
ACD/PhysChem Accuracy Extender
ACD/Structure Design Suite
ACD/MedChem Substituent Databases
ACD/PhysChem Accuracy Extender
Estimate the persistence of a compound and its products of photolysis
based on accurate prediction of Pvap as a function of temperature.
Calculate the boiling point, the enthalpy of vaporization at the boiling
point, and the flash point.
The environmental fate of many compoundsdepends strongly on vapor pressure.
Calculate boiling point as afunction of pressure from 0.001to 7600 torr.
Identify and summarize, ina histogram, the fragment
components that influenceflash point prediction.
A d v a n c e d C h e m i s t r y D e v e l o p m e n t A C D / L a b s 161
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ACD/LogD Suite and ACD/LogD Sol Suite
ACD/LogP DB
ACD/Solubility DB
ACD/Sigma
ACD/Boiling Point
ACD/PhysChem Batch
ACD/PhysChem Accuracy Extender
ACD/pKa Accuracy Extender
ACD/PhysChem Accuracy Extender
ACD/Structure Design Suite
ACD/MedChem Substituent Databases
ACD/PhysChem Accuracy Extender
Whether filtering virtual libraries or populating the corporate database, use
ACD/PhysChem Batch to automatically calculate properties for hundreds of
thousands of compounds in unattended mode.
Quality, quantity, and speed in PhysChem property prediction.
Input data from MDL ISIS/Base and SDfiles, SMILES
text files, or ACD/ChemFolder databases. Calculated
data can be saved to MDL ISIS/Base, SDfiles,
ACD/ChemFolder, or text files.
Choose to output the calculated values in three
different ways:
• Directly to the native database, with other data
fields preserved
• As a database in another supported format
• As a summary table with results and structure ID
Batch output is fully
compatible with
MDL ISIS/Base,
SDfiles, and Microsoft
Office applications.
Add values from User Databases
to batch calculations to enhance
the prediction algorithm, and
hence prediction accuracy, for
your unique chemical classes.
For more information, please visit our Web site at www.acdlabs.com/physchembatch/
ACD/PhysChem Batch is available in avariety of property-specific modules.
Each module also includes:
The respective desktop software module andACD/ChemSketch
Calculation options depend on the variety ofmodules selected.
Batch versions are available to run onWindows and Linux-based systems for anyof the following products:
ACD/LogP DBACD/pKa DBACD/LogD Suite ACD/Boiling Point ACD/Solubility DBACD/SigmaACD/ChemSketch (providing fast calculation of density, molar volume,molar refractivity, index of refraction,parachor, and the dielectric constant)
Import and export thefollowing formats:
• ACD/ChemFolder database• SMILES text file• MDL ISIS/Base (.DB, .RDF)• SDfile
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Draw, Import, and Modify Your Structures, and Create Reportswith ACD/ChemSketch
ACD/ChemSketch is a universal chemical drawing and graphics package that helps you:
• Draw molecules, reactions, and schematic diagrams
• Calculate molecular properties
• Design professional reports and presentations
Chemical Intelligence: Structure
In addition to its unsurpassed chemical drawing capabilities,
ACD/ChemSketch enables import of ChemDraw files, MDL ISIS/Draw
files, SDfiles, rxnfiles, molfiles, and extended (V3000) molfiles.
ACD/Dictionary offers the ability to easily obtain a structure from its
trivial or systematic name.
Poorly drawn structures can lead to misinterpretation. Optimization
algorithms correct structure drawings and highlight errors or
ambiguities.
Property Calculation
A number of molecular properties, and several types of chemical nomenclature can
be generated within ACD/ChemSketch:
ACD/ChemSketch Reports
Since ChemSketch offers drawing tools, it is
ideal for creating and formatting reports.
Integration with all ACD/Labs products
ensures that you can produce your final
report at the click of a button. Reports can be
saved as Adobe PDF files, or cut and pasted
into Microsoft Office applications.
Data Handling
Your Adobe Acrobat or Microsoft Word
reports, standard SDfiles, and various
ACD/Labs databases can be searched by
chemical structure or substructure within
your computer or network directories using
ACD/ChemSketch.
ACD/3D Viewer
Tautomerism can easily introduce a source of miscommunication that
leads to errors. ACD/ChemSketch will provide a warning if different
tautomeric forms are possible, and give you the option to select and
continue with the tautomer of interest to you.
Molar Refractivity (cm3)
Molar Volume (cm3)Parachor (cm3)
Surface Tension (dyne/cm)
C9H8O4
Density (g/cm3)
Dielectric Constant
Polarizability (cm3)
Monoisotopic Mass (Da)
Nominal Mass (Da)
Average Mass (Da)
IUPAC Naming (restricted version)
O
O
O
OH
CH3
Aspirin 2-(acetyloxy)benzoic acidTrivial Name
C(60.00%) H(4.48%) O(35.52%)
InChI SMILES
You can also print
your report directly
from a custom
designed screen form
ACD/ChemSketch
See Pg. 184
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Easy deployment of chemical prediction and database searching, as
well as integration with both third-party and customer in-house
software, is of paramount importance for the modern laboratory.Several ACD/Labs products enable server- or browser-based access to
predictions and databases, among them:
• Tools to seamlessly integrate ACD/Labs software with MDL ISIS and
CambridgeSoft ChemDraw products—ACD/Labs Add-ins for ISIS and
ACD/Labs Extension for ChemDraw
• Web-based access to chemical information, naming, and property
prediction for your compounds throughout the enterprise—
ACD/I-Lab: Intranet Edition
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ACD/Labs Extension for ChemDraw
ACD/I-Lab: Web-based Predictions
ACD/Labs ActiveX Components
ACD/Web Librarian
ACD/Mol2Gif
ISIS Integration
ACD/Labs Add-ins for ISIS
ACD/I-Lab: Intranet Edition
ACD/MolX
ACD/SpecX
ACD/SpecManager Enterprise
ACD/ChromManager Enterprise
ACD/Mol2Gif
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ACD/Labs Predictors for Intranets
ACD/Workflow Manager
ACD/Automation Server
ACD/NuGenesis Integration
ACD/Web Librarian Web Services
ACD/Structure Drawing Applet
ACD/ChemCoder SDK
ACD/SpecManager Enterprise
ACD/ChemFolder Enterprise
Access the power and accuracy of any ACD/Labs predictive algorithm
from the ISIS interface. Search any ACD/Labs database from within
ISIS. Automatically populate your ISIS database with calculated values
of logP, pKa, logD, solubility, boiling point, vapor pressure, and so on,
with uncertainty limits and warning messages (if desired).
Also includes: ACD/Labs Add-in for ISIS/Draw
Use all of the predictive
power of ACD/Labs in your
ISIS environment. Export
experimental data for
ACD/Labs batch predictions.
Improve prediction accuracy by
training with your own
databases.
Enterprise-Wide Integration and Deployment
Enterprise Solutions and
Software Integration
See Pg. 218
ACD/Labs Predictors for Intranets
(enabled by ACD/I-Lab: Intranet Edition)
are available as:
ACD/LogP DB for Intranets
ACD/pKa DB for Intranets
ACD/Boiling Point for Intranets
ACD/LogD Suite for Intranets
ACD/LogD Sol Suite for Intranets
ACD/Solubility DB for IntranetsCalculate accurate acid-base ionization
constants (pKa values).
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ACD/Labs Add-ins for ISIS
ACD/Labs Extension for ChemDraw
ACD/I-Lab: Web-based Predictions
ACD/Labs ActiveX Components
ACD/Web Librarian
ACD/Mol2Gif
ISIS Integration
ACD/Labs Add-ins for ISIS
ACD/I-Lab: Intranet Edition
ACD/MolX
ACD/SpecX
ACD/SpecManager Enterprise
ACD/ChromManager Enterprise
ACD/Mol2Gif
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ACD/Labs Predictors for Intranets
ACD/Workflow Manager
ACD/Automation Server
ACD/NuGenesis Integration
ACD/Web Librarian Web Services
ACD/Structure Drawing Applet
ACD/ChemCoder SDK
ACD/SpecManager Enterprise
ACD/ChemFolder Enterprise
Implement ACD/I-Lab: Intranet Edition, on single or multiple servers,
and access ACD/Labs’ prediction and database search services via
your enterprise’s intranet page or portal. You can submit your
structures in a number of electronic formats, obtain predictions,
search property databases, and use your own data to train the
prediction engines, as supported by ACD/Labs desktop software.
Advanced Chemistry Development, Inc. (ACD/Labs)
110 Yonge Street, 14th floor
Toronto, Ontario Canada M5C 1T4
Toll free phone (USA and Canada): 1-800-304-3988
Phone: 1(416) 368-3435
Fax: 1(416) 368-5596
General Information:[email protected]
Sales:[email protected]
Please review the list of distributors at
www.acdlabs.com/distributors/, or contact
ACD/Labs and we will put you in touch with
the appropriate distributor.
ACD/Labs has distributors in many countries throughout Europe, Asia, and Africa. Direct sales
are available for North America, UK, and a number of countries in the Asia-Pacific region.
Please note: Multinational companies may have global arrangements
with ACD/Labs directly. Please check with us first.
ACD/Labs Distributors
ACD/Labs Head Office
ACD/Labs Offices
System Requirements
Australia
Austria
Belgium
China
Croatia
Cyprus
Czech Republic
Denmark
Finland
France
Germany
Greece
Hungary
Israel
Italy
Japan
The Netherlands
Norway
Poland
Slovenia
South Africa
South Korea
Spain
Sweden
Switzerland
Canada France India Russia UK USA
Desktop Products
1. Pentium class processor with a clockrate of no less than 1 GHz.
2. Graphics adapter with a resolution of no less than 800 by 600 with 256 colors.
3. Disk space requirements can range from 10 to 1200 MB depending on themodules purchased.
4. A Microsoft® mouse or fully compatible pointing device.
5. Windows® 2000 SP4, or XP Professional SP2 with 128 MB or more of RAM.