Knowledge based potentials: The reverse Boltzmann methodology, virtual screening and molecular weight dependence

QSAR and Combinatorial Science

Volumn 24, Issue 4, 2005, Pages 527-536

  Kirtay, Chrysi Konstantinou ^a   Mitchell, John B O ^a   Lumley, James A ^b  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b Arrow Therapeutics Ltd   (United Kingdom)

Author keywords

Binding affinity; Knowledge based potentials; Molecular weight; Reverse Boltzmann; Scoring functions; Virtual screening

Indexed keywords

BINDING ENERGY; COMPLEXATION; KNOWLEDGE BASED SYSTEMS; LIGANDS; MOLECULAR WEIGHT;

BINDING AFFINITIES; BOLTZMANN; DISTANCE DISTRIBUTIONS; ENERGY-LIKE FUNCTION; KNOWLEDGE BASED; KNOWLEDGE-BASED POTENTIAL; PROTEIN-LIGAND COMPLEXES; REVERSE BOLTZMANN; SCORING FUNCTIONS; VIRTUAL SCREENING;

ATOMS;

1 DEAZAADENOSINE; ADENOSINE DEAMINASE; HYDROGEN; LIGAND; PROTEIN;

ALGORITHM; BINDING AFFINITY; COMPLEX FORMATION; CONFERENCE PAPER; MATHEMATICAL ANALYSIS; METHODOLOGY; MOLECULAR WEIGHT; PRIORITY JOURNAL; PROTEIN INTERACTION; SCREENING;

EID: 20544447896     PISSN: 1611020X     EISSN: None     Source Type: Journal    
DOI: 10.1002/qsar.200430926     Document Type: Conference Paper

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