Open3DQSAR: A new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields

Journal of Molecular Modeling

Volumn 17, Issue 1, 2011, Pages 201-208

  Tosco, Paolo ^b   Balle, Thomas ^a  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b NONE

Author keywords

3D QSAR; Chemometrics; Molecular interaction fields; PLS; Variable selection

Indexed keywords

ALGORITHM; ARTICLE; AUTOMATION; CHEMOMETRIC ANALYSIS; COMPUTER PROGRAM; DATA ANALYSIS SOFTWARE; HIGH THROUGHPUT SCREENING; MOLECULAR INTERACTION; MOLECULAR MODEL; PHARMACOPHORE; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM MECHANICS; THREE DIMENSIONAL QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP;

ALGORITHMS; COMPUTATIONAL BIOLOGY; DRUG DESIGN; HIGH-THROUGHPUT SCREENING ASSAYS; HUMANS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEIN BINDING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SOFTWARE;

EID: 78651426971     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-010-0684-x     Document Type: Article

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