A binding affinity based computational pathway for active-site directed lead molecule design: Some promises and perspectives

Drug Design Reviews Online

Volumn 2, Issue 2, 2005, Pages 145-165

  Latha, N ^a   Jayaram, B ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY DELHI   (India)

Author keywords

Ab initio charges; Binding free energy; Computer aided drug design; Docking; Drug like filters; Molecular dynamics simulations; Protein ligand interactions; Template library

Indexed keywords

ACETYLSALICYLIC ACID; APTAMER; ASPARTATE TRANSFER RNA LIGASE; BINDING PROTEIN; CYCLIN DEPENDENT KINASE; CYCLOOXYGENASE 2; CYCLOOXYGENASE 2 INHIBITOR; FKBP12 PROTEIN; GALECTIN; LIGAND; MAJOR HISTOCOMPATIBILITY ANTIGEN CLASS 1; NONSTEROID ANTIINFLAMMATORY AGENT; PROTEINASE; PROTEINASE INHIBITOR; RNA; THEOPHYLLINE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; AUTOMATION; BINDING AFFINITY; COMBINATORIAL CHEMISTRY; COMPUTER AIDED DESIGN; COMPUTER SIMULATION; DRUG BINDING; DRUG BINDING SITE; DRUG CONFORMATION; DRUG DESIGN; DRUG EFFECT; DRUG PROTEIN BINDING; DRUG STRUCTURE; DRUG TARGETING; GEOMETRY; HYDROGEN BOND; HYPOTHESIS; LIGAND BINDING; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULE; PARTITION COEFFICIENT; PHARMACOPHORE; PRIORITY JOURNAL; PROTEIN TARGETING; QUANTITATIVE STRUCTURE PROPERTY RELATION; QUANTUM MECHANICS; REVIEW; STATISTICAL MODEL; STATISTICAL SIGNIFICANCE; STRUCTURE ANALYSIS; TECHNIQUE; THEORY; THREE DIMENSIONAL IMAGING;

EID: 23944514361     PISSN: 15672697     EISSN: None     Source Type: Journal    
DOI: 10.2174/1567269053202688     Document Type: Review

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