SHEF: A vHTS geometrical filter using coefficients of spherical harmonic molecular surfaces

Journal of Molecular Modeling

Volumn 14, Issue 5, 2008, Pages 393-401

  Cai, Wensheng ^a   Xu, Jiawei ^b   Shao, Xueguang ^a   Leroux, Vincent ^c   Beautrait, Alexandre ^c   Maigret, Bernard ^c  

^a NANKAI UNIVERSITY   (China)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^c LORIA   (France)

Author keywords

Drug discovery; Molecular surfaces; Protein ligand interactions; SHEF; Spherical harmonic expansions; Surface complementarity and similarity; Virtual screening

Indexed keywords

ARTICLE; BINDING SITE; BIOFILTER; CONTROLLED STUDY; DATA ANALYSIS; DATA ANALYSIS SOFTWARE; GEOMETRY; HIGH THROUGHPUT SCREENING; LIGAND BINDING; MOLECULAR DOCKING; PRIORITY JOURNAL; PROTEIN PROTEIN INTERACTION; PROTEIN STRUCTURE; SPHERICAL HARMONIC COEFFICIENT FILTER; SURFACE PROPERTY;

COMBINATORIAL CHEMISTRY TECHNIQUES; DATABASES, FACTUAL; DRUG EVALUATION, PRECLINICAL; HIV PROTEASE; LIGANDS; MODELS, MOLECULAR; PEPTIDE LIBRARY; PROTEIN BINDING; RECEPTORS, CALCITRIOL;

EID: 41549147243     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-008-0286-z     Document Type: Article

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