title: Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software.
abstract: Metabolism has been identified as a defining factor in drug development success or failure because of its impact on many aspects of drug pharmacology, including bioavailability, half-life and toxicity. In this article, we provide an outline and descriptions of the resources for metabolism-related property predictions that are currently either freely or commercially available to the public. These resources include databases with data on, and software for prediction of, several end points: metabolite formation, sites of metabolic transformation, binding to metabolizing enzymes and metabolic stability. We attempt to place each tool in historical context and describe, wherever possible, the data it was based on. For predictions of interactions with metabolizing enzymes, we show a typical set of results for a small test set of compounds. Our aim is to give a clear overview of the areas and aspects of metabolism prediction in which the currently available resources are useful and accurate, and the areas in which they are inadequate or missing entirely.
authors.affiliation: Basic Science Program, SAIC-Frederick, Inc.: CADD Group, Chemical Biology Laboratory, Frederick National Laboratory for Cancer Research, Frederick, MD 21702, USA.
authors.forename: Megan L
authors.initials: ML
authors.lastname: Peach
authors.forename: Alexey V
authors.initials: AV
authors.lastname: Zakharov
authors.forename: Ruifeng
authors.initials: R
authors.lastname: Liu
authors.forename: Angelo
authors.initials: A
authors.lastname: Pugliese
authors.forename: Gregory
authors.initials: G
authors.lastname: Tawa
authors.forename: Anders
authors.initials: A
authors.lastname: Wallqvist
authors.forename: Marc C
authors.initials: MC
authors.lastname: Nicklaus
mesh_terms: D019295:Computational Biology; D016208:Databases, Factual; D004798:Enzymes / Q000378:metabolism; D006207:Half-Life; D004364:Pharmaceutical Preparations / Q000378:metabolism*; D012984:Software
chemical_list: D004798:Enzymes; D004364:Pharmaceutical Preparations