Virtual fragment screening: Exploration of MM-PBSA re-scoring

Journal of Computer-Aided Molecular Design

Volumn 26, Issue 8, 2012, Pages 921-934

  Kawatkar, Sameer ^a   Moustakas, Demetri ^a   Miller, Matthew ^a   Joseph McCarthy, Diane ^a  

^a ASTRAZENECA   (United Kingdom)

Author keywords

Docking; Fragment screening; MM PBSA; Prostaglandin D2 synthase; Virtual screening

Indexed keywords

MOLECULAR MECHANICS;

DOCKING; FRAGMENT SCREENING; IMPLICIT SOLVENT MODEL; MOLECULAR MECHANIC POISSON-BOLTZMANN SURFACE AREA; POISSON-BOLTZMANN; PROSTAGLANDIN D2 SYNTHASE; SCORING METHODS; SURFACE AREA; SYNTHASES; VIRTUAL SCREENING;

BINDERS;

PROSTAGLANDIN D2; PROSTAGLANDIN SYNTHASE;

ARTICLE; COMPLEX FORMATION; EXPERIMENTAL TEST; MOLECULAR DOCKING; MOLECULAR MECHANICS POISSON BOLTZMANN SURFACE AREA; PRIORITY JOURNAL; PROCESS MODEL; PROTEIN STRUCTURE; SCORING SYSTEM; SCREENING TEST; STRUCTURE ANALYSIS; VIRTUAL FRAGMENT SCREENING; VIRTUAL REALITY;

EID: 84867332190     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-012-9590-x     Document Type: Article

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