title: Computational techniques for diversity analysis and compound classification.
abstract: Molecular similarity and diversity analysis has played a significant role in computer-aided drug discovery for more than a decade. Compound classification methods have also become increasingly important for the design and organization of compound databases and in silico screening. Here we review these related methodologies and discuss selected applications.
authors.affiliation: Department of Computer-Aided Drug Discovery, Albany Molecular Research, Inc. (AMRI), 21 Corporate Circle, Albany, NY 12212-5098, USA.
authors.forename: D B
authors.initials: DB
authors.lastname: Kitchen
authors.forename: F L
authors.initials: FL
authors.lastname: Stahura
authors.forename: J
authors.initials: J
authors.lastname: Bajorath
mesh_terms: D016000:Cluster Analysis; D020650:Combinatorial Chemistry Techniques / Q000379:methods*; D017076:Computer-Aided Design; D015195:Drug Design; D016571:Neural Networks, Computer; D004364:Pharmaceutical Preparations / Q000737:chemistry / Q000145:classification*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D004364:Pharmaceutical Preparations