the fake ligand concept
Post on 12-Feb-2017
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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
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