title: Computational mapping tools for drug discovery.
abstract: During the past decade, computational technologies have become well integrated in the modern drug design process and have gained in influence. They have dramatically revolutionized the way in which we approach drug discovery, leading to the explosive growth in the amount of chemical and biological data that are typically multidimensional in structure. As a result, the irresistible rush towards using computational approaches has focused on dimensionality reduction and the convenient representation of high-dimensional data sets. This has, in turn, led to the development of advanced machine-learning algorithms. In this review we describe a variety of conceptually different mapping techniques that have attracted the attention of researchers because they allow analysis of complex multidimensional data in an intuitively comprehensible visual manner.
authors.affiliation: ChemDiv Inc., 6605 Nancy Ridge Drive, San Diego, CA 92121, USA.
authors.forename: Yan A
authors.initials: YA
authors.lastname: Ivanenkov
authors.forename: Nikolay P
authors.initials: NP
authors.lastname: Savchuk
authors.forename: Sean
authors.initials: S
authors.lastname: Ekins
authors.forename: Konstantin V
authors.initials: KV
authors.lastname: Balakin
mesh_terms: D000465:Algorithms; D017076:Computer-Aided Design; D015195:Drug Design; D055808:Drug Discovery / Q000379:methods*; D006801:Humans; D012107:Research Design