Prediction of enzyme inhibition (IC50) using a combination of protein/ligand docking and semiempirical quantum mechanics  
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Journal of Molecular Modeling

Robert C. Glen^a,d, Jason C. Cole^b, and James J. P. Stewart^c*

^a  Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB21EW, United Kingdom
^b  Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom
^c  Stewart Computational Chemistry, 15210 Paddington Circle, Colorado Springs, CO 80921, USA
^d Department of Metabolism Digestion and Reproduction, Imperial College London,
Burlington Danes Building, Hammersmith Hospital Campus, Du Cane Road , London, W12 0NN, United Kingdom

*Corresponding author: MrMOPAC@att.net

Contents

Geometries and related material for all ligands   ZIP file of all ligands
Geometries and related material for all protein-ligand complexes  ZIP file of all protein-ligand complexes
Geometries and related material for the calculation of atom-specific solvation energies
Prediction_of_enzyme inhibition (IC50) contributions                                         Excel spread sheet
Programs used: MOPAC, version 22.1.1  - JSmol - PyMOL, version 3.0 - MolProbity, version 4.5.2
Microsoft Excel workbook for charts and statistical analysis
Microsoft Excel workbook showing chemical structures of all ligands

Source PDB files: 4MDS - 7JUN
Source ligands: CDDVault