Effective screening strategy using ensembled pharmacophore models combined with cascade docking: Application to p53-MDM2 interaction inhibitors

Journal of Chemical Information and Modeling

Volumn 53, Issue 10, 2013, Pages 2715-2729

  Xue, Xin ^a   Wei, Jin Lian ^a   Xu, Li Li ^a   Xi, Mei Yang ^a   Xu, Xiao Li ^a   Liu, Fang ^a   Guo, Xiao Ke ^a   Wang, Lei ^a   Zhang, Xiao Jin ^a   Zhang, Ming Ye ^a   Lu, Meng Chen ^a   Sun, Hao Peng ^a   You, Qi Dong ^a  

^a CHINA PHARMACEUTICAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; COMPLEXATION; PHARMACODYNAMICS; PROTEINS;

BINDING AFFINITIES; BIOCHEMICAL PROCESS; COCRYSTAL STRUCTURE; MOLECULAR INHIBITORS; PHARMACOPHORE MODELING; PHARMACOPHORE MODELS; PROTEIN-PROTEIN INTERACTIONS; RECEPTOR-LIGAND COMPLEX;

LEAD COMPOUNDS;

LIGAND; MDM2 PROTEIN, HUMAN; PROTEIN MDM2; PROTEIN P53;

ARTICLE; BINDING SITE; CHEMISTRY; COMPUTER INTERFACE; DRUG ANTAGONISM; DRUG DEVELOPMENT; HIGH THROUGHPUT SCREENING; HUMAN; MOLECULAR DOCKING; MOLECULAR LIBRARY; PROTEIN BINDING; PROTEIN DATABASE; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

BINDING SITES; CRYSTALLOGRAPHY, X-RAY; DATABASES, PROTEIN; DRUG DISCOVERY; HIGH-THROUGHPUT SCREENING ASSAYS; HUMANS; LIGANDS; MOLECULAR DOCKING SIMULATION; PROTEIN BINDING; PROTO-ONCOGENE PROTEINS C-MDM2; SMALL MOLECULE LIBRARIES; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS; TUMOR SUPPRESSOR PROTEIN P53; USER-COMPUTER INTERFACE;

EID: 84887068116     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci400348f     Document Type: Article

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