Three-dimensional molecular descriptors and a novel QSAR method.
A novel set of molecular descriptors suitable for use in quantitative structure-activity relationships and related methods is described. These descriptors are a smooth and interpretable representation of atomic physicochemical property values and intramolecular atom pair distances. Distance atomic physicochemical parameter energy relationships (DAPPER), a novel structure-activity relationship (QSAR) method using these descriptors, is validated on standard datasets.
Wildman
Scott A
SA
College of Phannacy, University of Michigan, 428 Church Street, Ann Arbor MI 48108, USA.
Crippen
Gordon M
GM
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D003198:Computer Simulation; D015195:Drug Design; D008024:Ligands; D008956:Models, Chemical; D008958:Models, Molecular; D008962:Models, Theoretical; D015394:Molecular Structure; D011485:Protein Binding; D021281:Quantitative Structure-Activity Relationship; D013256:Steroids / Q000737:chemistry / Q000378:metabolism* / Q000494:pharmacology; D014156:Transcortin / Q000737:chemistry / Q000378:metabolism* / Q000494:pharmacology
D008024:Ligands; D013256:Steroids; D014156:Transcortin