3D QSAR in Drug Design, Volumes 9-11Hugo Kubinyi, Gerd Folkers, Yvonne Connolly Martin Kluwer/ESCOM, 1998 - Drugs |
Contents
WADE A R ORTIZ and F GAGOComparative binding energy | 19 |
OPREA and G R MARSHALL Receptorbased prediction | 35 |
K HOLLOWAY A priori prediction of ligand affinity by energy | 63 |
Copyright | |
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Common terms and phrases
acid active algorithm alignment analogs analysis application approach atoms binding affinities biological bonds calculations changes charges Chem chemical chemistry chemistry-space COMBINE CoMFA compared comparison complexes compounds Comput conformation considered contributions correlation database dataset defined derived described descriptors determined developed distance distribution diversity drug effects electrostatic potential enzyme evaluation example experimental field flexible force force-field free energy function geometry given grid HIV-1 protease hydrophobic important included indices inhibitors interaction interaction energies lead ligand maps measured method molecular molecular dynamics molecular mechanics molecules nature observed obtained optimization parameters peptide performed pharmacophore position possible prediction problem properties protein range recent receptor reference relative represent respectively searching selection shape shown shows similarity simulations space structure surface Table techniques VALIDATE values variables WHIM