Tautomers and reference 3D-structures: The orphans of in silico drug design

Journal of Computer-Aided Molecular Design

Volumn 24, Issue 6-7, 2010, Pages 605-611

  Clark, Timothy ^a,b  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^b UNIVERSITY OF PORTSMOUTH   (United Kingdom)

Author keywords

Force fields; PKa; QSPR; Tautomers

Indexed keywords

THREE DIMENSIONAL COMPUTER GRAPHICS;

3D MODELS; 3D STRUCTURE; 3D-MODELING; FORCEFIELDS; IN-SILICO DRUG DESIGN; PERFORMANCE; PKA; PROTONATION STATE; QSPR; TAUTOMER;

CALCULATIONS;

LIGAND; ORPHAN DRUG; PROTON;

COMPUTER AIDED DESIGN; CONFORMATION; CONTROLLED STUDY; DRUG DESIGN; DRUG STRUCTURE; ISOMERISM; MOLECULAR MODEL; PRIORITY JOURNAL; PROTON TRANSPORT; QUANTITATIVE STRUCTURE PROPERTY RELATION; REVIEW; TAUTOMERIC SHIFT; THREE DIMENSIONAL IMAGING; TRAINING; VALIDATION STUDY; CHEMICAL MODEL;

DRUG DESIGN; ISOMERISM; MODELS, CHEMICAL; MOLECULAR CONFORMATION; PROTONS;

EID: 77955717815     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-010-9342-8     Document Type: Review

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