Binding affinities of factor Xa inhibitors estimated by thermodynamic integration and MM/GBSA

Journal of Chemical Information and Modeling

Volumn 51, Issue 4, 2011, Pages 947-958

  Genheden, Samuel ^a   Nilsson, Ingemar ^b   Ryde, Ulf ^a  

^a CHEMICAL CENTER   (Sweden)

^b ASTRAZENECA R AND D   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

FREE ENERGY; INTEGRATION;

BINDING AFFINITIES; BINDING FREE ENERGY; COMPUTATIONAL DEMANDS; ENERGY ESTIMATES; FACTOR XA INHIBITOR; GENERALIZED BORN SURFACE AREAS (GBSA); INTEGRATION POINTS; THERMODYNAMIC INTEGRATION;

BINDING ENERGY;

AMIDE; AMIDINE; BLOOD CLOTTING FACTOR 10A; INDOLE DERIVATIVE; LIGAND; SERINE PROTEINASE INHIBITOR;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; DRUG ANTAGONISM; DRUG DESIGN; MOLECULAR DYNAMICS; PROTEIN BINDING; THERMODYNAMICS;

ALGORITHMS; AMIDES; AMIDINES; DRUG DESIGN; FACTOR XA; INDOLES; LIGANDS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; SERINE PROTEINASE INHIBITORS; THERMODYNAMICS;

EID: 79955462105     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci100458f     Document Type: Article

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