title: Applicability Domains and Consistent Structure Generation.
abstract: In de novo molecular design, quantitative structure-activity relationship (QSAR) and quantitative structure-property relationship (QSPR) models are important to estimate activity and property values, respectively, for virtual molecular structures. To operate QSAR and QSPR models appropriately, applicability domains (ADs) of the models must be defined because estimated values are unreliable for virtual molecular structures that are dissimilar to structures of training compounds. We describe several methods to construct AD models, and then introduce a structure generator to change molecular structures that exist outside ADs to conform to ADs.
authors.affiliation: Department of Chemical System Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-8656, Japan.
authors.forename: Hiromasa
authors.initials: H
authors.lastname: Kaneko
authors.affiliation: Department of Chemical System Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-8656, Japan.
authors.forename: Kimito
authors.initials: K
authors.lastname: Funatsu
mesh_terms: D000465:Algorithms; D062105:Molecular Docking Simulation / Q000379:methods* / Q000592:standards; D021281:Quantitative Structure-Activity Relationship; D020539:Sequence Analysis, Protein / Q000379:methods* / Q000592:standards
keywords: Applicability domain; Chemoinformatics; Molecular design; QSAR; QSPR; Structure generation