Improving the accuracy of ultrafast ligand-based screening: Incorporating lipophilicity into ElectroShape as an extra dimension

Journal of Computer-Aided Molecular Design

Volumn 25, Issue 8, 2011, Pages 785-790

  Armstrong, M Stuart ^a   Finn, Paul W ^a   Morris, Garrett M ^a   Richards, W Graham ^b  

^a INHIBOX LTD   (United Kingdom)

^b UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

Drug design; Electrostatics; Ligand based virtual screening; Lipophilicity; Molecular descriptors; Molecular similarity

Indexed keywords

ELECTROSTATICS;

DRUG DESIGN; EXTRA DIMENSIONS; LIGAND-BASED VIRTUAL SCREENING; LIPOPHILICITY; MOLECULAR DESCRIPTORS; MOLECULAR SIMILARITY; PARTIAL CHARGES; SHAPE BASED; ULTRA-FAST; VIRTUAL SCREENING;

LIGANDS;

LIGAND;

ACCURACY; ARTICLE; COMBINATORIAL CHEMISTRY; ENANTIOMER; LIGAND BASED VIRTUAL SCREENING; LIPOPHILICITY; PRIORITY JOURNAL; STATIC ELECTRICITY; VALIDATION STUDY; VIRTUAL REALITY;

EID: 80055087964     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-011-9463-8     Document Type: Article

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