Addressing limitations with the MM-GB/SA scoring procedure using the watermap method and free energy perturbation calculations

Journal of Chemical Information and Modeling

Volumn 50, Issue 4, 2010, Pages 547-559

  Guimarães, Cristiano R W ^a   Mathiowetz, Alan M ^a  

^a PFIZER INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; HYDROGEN BONDS; HYDROPHOBICITY; LIGANDS; PROTEINS; VAN DER WAALS FORCES;

COMPUTATIONAL APPROACH; CONGENERIC SERIES; CYCLIN-DEPENDENT KINASE; DOCKING ALGORITHMS; FREE ENERGY PERTURBATION; HYDROPHOBIC EFFECT; SCORING TECHNIQUES; VAN DER WAALS INTERACTIONS;

FREE ENERGY;

CYCLIN DEPENDENT KINASE 2; LIGAND; PROTEIN KINASE INHIBITOR; SOLVENT; WATER;

ARTICLE; CHEMISTRY; DRUG ANTAGONISM; DRUG DESIGN; ENTROPY; METABOLISM; MOLECULAR DYNAMICS; PROTEIN CONFORMATION;

CYCLIN-DEPENDENT KINASE 2; DRUG DESIGN; ENTROPY; LIGANDS; MOLECULAR DYNAMICS SIMULATION; PROTEIN CONFORMATION; PROTEIN KINASE INHIBITORS; SOLVENTS; WATER;

EID: 77951997162     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci900497d     Document Type: Article

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