Validation of DAPPER for 3D QSAR: conformational search and chirality metric.
Adequate conformational searching of small molecules and inclusion of a chirality identifier are necessary features of any current technique for quantitative structure-activity relationships (QSAR). However, implementation of these features can be difficult and computationally expensive, and some techniques can still lead to insufficient treatment of molecular conformation. We select the standard systematic conformational search as the default search method for our recent 3D QSAR program, DAPPER, and develop a novel chirality metric for use in QSAR. These techniques are implemented in DAPPER and validated on standard data sets.
Wildman
Scott A
SA
College of Pharmacy, University of Michigan, 428 Church Street, Ann Arbor, Michigan 48109, USA.
Crippen
Gordon M
GM
D004791:Enzyme Inhibitors / Q000737:chemistry / Q000494:pharmacology; D020128:Inhibitory Concentration 50; D008968:Molecular Conformation; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results; D012984:Software; D013237:Stereoisomerism
D004791:Enzyme Inhibitors