Interpretation of the binding affinities of PTP1B inhibitors with the MM-GB/SA method and the X-Score scoring function

Journal of Chemical Information and Modeling

Volumn 49, Issue 4, 2009, Pages 1033-1048

  Zhang, Xinglong ^a   Li, Xun ^a   Wang, Renxiao ^a  

^a SHANGHAI INSTITUTE OF ORGANIC CHEMISTRY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; BENZOIC ACID; COMPUTATIONAL METHODS; MOLECULAR DYNAMICS;

BINDING FREE ENERGY; COMPUTATIONAL APPROACH; CORRELATION COEFFICIENT; MOLECULAR DYNAMICS SIMULATIONS; PROTEIN-TYROSINE PHOSPHATASE 1B; SMALL MOLECULE INHIBITOR; STANDARD DEVIATION; STRUCTURE ACTIVITY RELATIONSHIPS;

BINDING ENERGY;

ENZYME INHIBITOR; PROTEIN TYROSINE PHOSPHATASE 1B; PTPN1 PROTEIN, HUMAN;

ALGORITHM; ARTICLE; BIOLOGY; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; CONFORMATION; DRUG ANTAGONISM; DRUG SCREENING; ENERGY TRANSFER; METABOLISM; PROTEIN BINDING; REPRODUCIBILITY; STRUCTURE ACTIVITY RELATION;

ALGORITHMS; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; DRUG EVALUATION, PRECLINICAL; ENERGY TRANSFER; ENZYME INHIBITORS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PROTEIN BINDING; PROTEIN TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1; REPRODUCIBILITY OF RESULTS; SOFTWARE; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 66149121351     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci8004429     Document Type: Article

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