How to improve docking accuracy of AutoDock4.2: A case study using different electrostatic potentials

Journal of Chemical Information and Modeling

Volumn 53, Issue 1, 2013, Pages 188-200

  Hou, Xuben ^a   Du, Jintong ^a   Zhang, Jian ^b   Du, Lupei ^a   Fang, Hao ^a   Li, Minyong ^a  

^a SHANDONG UNIVERSITY   (China)

^b SHANGHAI JIAO TONG UNIVERSITY SCHOOL OF MEDICINE   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; ELECTROSTATICS; LEAD COMPOUNDS; MOLECULAR MODELING; QUANTUM CHEMISTRY;

AB - INITIO HARTREE-FOCK; BINDING CONFORMATIONS; CONFORMATION SEARCH; ELECTROSTATIC POTENTIALS; ENERGY ESTIMATION; MOLECULAR DOCKING; MOLECULAR FORCE FIELD; VIRTUAL SCREENING;

BINDING ENERGY;

ARTICLE; COMPUTER PROGRAM; CONFORMATION; METHODOLOGY; MOLECULAR DOCKING; STATIC ELECTRICITY; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; MOLECULAR CONFORMATION; MOLECULAR DOCKING SIMULATION; SOFTWARE; STATIC ELECTRICITY; THERMODYNAMICS;

MLCS; MLOWN;

EID: 84873047397     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci300417y     Document Type: Article

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