Exhaustive docking of molecular fragments with electrostatic solvation

Proteins: Structure, Function and Genetics

Volumn 37, Issue 1, 1999, Pages 88-105

  Majeux, Nicolas ^a   Scarsi, Marco ^a   Apostolakis, Joannis ^a   Ehrhardt, Claus ^b   Caflisch, Amedeo ^a  

^a UNIVERSITY OF ZURICH   (Switzerland)

^b NOVARTIS PHARMA AG   (Switzerland)

Author keywords

Combinatorial ligand design; Docking; Electrostatic solvation; SEED; Thrombin

Indexed keywords

ASPARTIC PROTEINASE; FUNCTIONAL GROUP; MONOMER; THROMBIN; THROMBIN INHIBITOR;

ARTICLE; CALCULATION; DIELECTRIC CONSTANT; ELECTRICITY; ENZYME ACTIVE SITE; HUMAN IMMUNODEFICIENCY VIRUS 1; HYDROGEN BOND; HYDROPHOBICITY; PRIORITY JOURNAL; PROTEIN INTERACTION; SOLVATION;

COMPUTER SIMULATION; DRUG DESIGN; ELECTROSTATICS; HIV PROTEASE; HIV PROTEASE INHIBITORS; HUMANS; HYDROGEN BONDING; LIGANDS; MODELS, MOLECULAR; POISSON DISTRIBUTION; PROTEIN BINDING; SOLVENTS; THROMBIN;

HUMAN IMMUNODEFICIENCY VIRUS; HUMAN IMMUNODEFICIENCY VIRUS 1;

EID: 0033214412     PISSN: 08873585     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-0134(19991001)37:1<88::AID-PROT9>3.0.CO;2-O     Document Type: Article

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