title: Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development.
abstract: Web-based technologies coupled with a drive for improved communication between scientists have resulted in the proliferation of scientific opinion, data and knowledge at an ever-increasing rate. The increasing array of chemistry-related computer-based resources now available provides chemists with a direct path to the discovery of information, once previously accessed via library services and limited to commercial and costly resources. We propose that preclinical absorption, distribution, metabolism, excretion and toxicity data as well as pharmacokinetic properties from studies published in the literature (which use animal or human tissues in vitro or from in vivo studies) are precompetitive in nature and should be freely available on the web. This could be made possible by curating the literature and patents, data donations from pharmaceutical companies and by expanding the currently freely available ChemSpider database of over 21 million molecules with physicochemical properties. This will require linkage to PubMed, PubChem and Wikipedia as well as other frequently used public databases that are currently used, mining the full text publications to extract the pertinent experimental data. These data will need to be extracted using automated and manual methods, cleaned and then published to the ChemSpider or other database such that it will be freely available to the biomedical research and clinical communities. The value of the data being accessible will improve development of drug molecules with good ADME/Tox properties, facilitate computational model building for these properties and enable researchers to not repeat the failures of past drug discovery studies.
authors.affiliation: Collaborations in Chemistry, Jenkintown, PA 19046, USA. ekinssean@yahoo.com
authors.forename: Sean
authors.initials: S
authors.lastname: Ekins
authors.forename: Antony J
authors.initials: AJ
authors.lastname: Williams
mesh_terms: D000818:Animals; D035843:Biomedical Research / Q000191:economics / Q000379:methods*; D003198:Computer Simulation; D016208:Databases, Factual; D015195:Drug Design; D004353:Drug Evaluation, Preclinical; D064420:Drug-Related Side Effects and Adverse Reactions; D004465:Economic Competition; D006801:Humans; D033183:Interdisciplinary Communication; D008954:Models, Biological; D004364:Pharmaceutical Preparations / Q000737:chemistry; D010599:Pharmacokinetics; D018675:Toxicity Tests
chemical_list: D004364:Pharmaceutical Preparations