Modern computational chemistry and drug discovery: Structure generating programs

Current Opinion in Chemical Biology

Volumn 1, Issue 2, 1997, Pages 157-161

  Bohacek, Reqine S ^a   McMartin, Colin ^b  

^a ARIAD PHARMACEUTICALS INC   (United States)

^b Thistlesoft   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER AIDED DESIGN; COMPUTER SIMULATION; DRUG DESIGN; HUMAN; REVIEW;

COMPUTER SIMULATION; COMPUTER-AIDED DESIGN; DRUG DESIGN; HUMANS;

EID: 0031197206     PISSN: 13675931     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1367-5931(97)80004-X     Document Type: Article

References (42)

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42. Boehm H-J, Klebe G: What can we learn from molecular recognition in protein-ligand complexes for the design of new drugs? Angew Chem Int Ed 1996, 35:2588-2614. A good introduction to the current understanding of noncovalent interactions observed in protein-ligand complexes. This review draws heavily on structural information. Computational methods for predicting ligand binding affinities, ligand binding conformations and for generating new ligands de novo in binding sites are also presented.