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 GAGO Comparative binding energy | 19 |
OPREA and G R MARSHALL Receptorbased prediction | 35 |
K HOLLOWAY A priori prediction of ligand affinity by energy | 63 |
Copyright | |
14 other sections not shown
Common terms and phrases
3D QSAR active site algorithm alignment analogs analysis application approach binding affinities binding energy binding free energy bioisosteric biological activity bonds calculations Chem chemical chemistry chemistry-space coefficient CoMFA compared compounds Comput Comput.-Aided Mol conformation correlation crystal structures database dataset density derived distance diversity drug design electron electrostatic potential entropy enzyme enzyme inhibitors EVA descriptor evaluation experimental field-graph flexible force-field G-WHIM Gaussian geometry grid HIV-1 protease HIV-1 protease inhibitors hydrogen hydrogen-bond hydrophobic initio inter interaction energies kcal/mol Kohonen network ligand ligand-receptor method molecular dynamics molecular dynamics simulations molecular field molecular mechanics molecular similarity molecular surface molecules neurons obtained optimization parameters peptide pharmacophore Phys prediction properties protease inhibitors protein protein-ligand complexes QM/MM receptor regression relative binding scoring function semiempirical solvation steric substrate target structure techniques thermolysin three-dimensional VALIDATE values variables Waals WHIM descriptors