Evaluation of several two-step scoring functions based on linear interaction energy, effective ligand size, and empirical pair potentials for prediction of protein-ligand binding geometry and free energy

Journal of Chemical Information and Modeling

Volumn 51, Issue 9, 2011, Pages 2047-2065

  Rahaman, Obaidur ^a   Estrada, Trilce P ^b   Doren, Douglas J ^a   Taufer, Michela ^b   Brooks, Charles L ^c   Armen, Roger S ^d  

^a UNIVERSITY OF DELAWARE   (United States)

^b University of Delaware   (United States)

^c UNIVERSITY OF MICHIGAN   (United States)

^d THOMAS JEFFERSON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BINDING ENERGY; COMPLEXATION; FORECASTING; FREE ENERGY; GEOMETRY; PROTEINS;

BINDING FREE ENERGY; DISCRIMINATIVE POWER; IMPLICIT SOLVATION MODELS; INTERACTION ENERGIES; LINEAR INTERACTION ENERGIES (LIE); MOLECULAR WEIGHT EFFECT; PROTEIN-LIGAND COMPLEXES; REASONABLE ACCURACY;

LIGANDS;

LIGAND; PROTEIN;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; PROTEIN BINDING; PROTEIN DATABASE; REGRESSION ANALYSIS;

DATABASES, PROTEIN; LIGANDS; MODELS, CHEMICAL; PROTEIN BINDING; PROTEINS; REGRESSION ANALYSIS;

EID: 80053302991     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci1003009     Document Type: Article

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