The Fake Ligand Concept

David Hall and Istvan Enyedy

Ligand-Based Methods are Fast

211 Million Conformers(2 Million Cmpds)

ROCS

Fast ROCS

12x3.4 GHz Cores

2304 Cores

3D Similar Compounds

120 Min

<3 Min

2xK5200

ROCS and FastROCS

DatabaseROCS, Fast

ROCS

3D Similar Compounds

Reference Ligand

ROCS query

Can We Generate a Reference Compound From the Structure of a Binding Site?

Protein Structure Virtual reference compound

Solvent Mapping to Generate Ligands That Complement the Binding Site

Fragment clusters

Fake ligand

Protein Structure

ATLAS Ligand

ATLAS,Acpharis

ROCS Query

Future Medicinal Chemistry 2016, 8, 1815-1823

ROCS. Using Fake Ligands as Queries is Comparable to Using X-Ray Ligands

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X-RayFake Ligand

Target

ROC

AUC