title: The opportunities of mining historical and collective data in drug discovery.
abstract: Vast amounts of bioactivity data have been generated for small molecules across public and corporate domains. Biological signatures, either derived from systematic profiling efforts or from existing historical assay data, have been successfully employed for small molecule mechanism-of-action elucidation, drug repositioning, hit expansion and screening subset design. This article reviews different types of biological descriptors and applications, and we demonstrate how biological data can outlive the original purpose or project for which it was generated. By comparing 150 HTS campaigns run at Novartis over the past decade on the basis of their active and inactive chemical matter, we highlight the opportunities and challenges associated with cross-project learning in drug discovery.
authors.affiliation: In Silico Lead Discovery, Novartis Institutes for Biomedical Research, 250 Massachusetts Avenue, Cambridge, MA 02139, USA. Electronic address: annemaiwassermann@gmail.com.
authors.forename: Anne Mai
authors.initials: AM
authors.lastname: Wassermann
authors.affiliation: In Silico Lead Discovery, Novartis Institutes for Biomedical Research, 250 Massachusetts Avenue, Cambridge, MA 02139, USA.
authors.forename: Eugen
authors.initials: E
authors.lastname: Lounkine
authors.affiliation: In Silico Lead Discovery, Novartis Institutes for Biomedical Research, 250 Massachusetts Avenue, Cambridge, MA 02139, USA.
authors.forename: John W
authors.initials: JW
authors.lastname: Davies
authors.affiliation: In Silico Lead Discovery, Novartis Institutes for Biomedical Research, 250 Massachusetts Avenue, Cambridge, MA 02139, USA.
authors.forename: Meir
authors.initials: M
authors.lastname: Glick
authors.affiliation: In Silico Lead Discovery, Novartis Institutes for Biomedical Research, 250 Massachusetts Avenue, Cambridge, MA 02139, USA. Electronic address: miguel.camargo@novartis.com.
authors.forename: L Miguel
authors.initials: LM
authors.lastname: Camargo
mesh_terms: D000818:Animals; D003198:Computer Simulation; D057225:Data Mining / Q000266:history; D062126:Databases, Chemical / Q000266:history; D062313:Databases, Pharmaceutical / Q000266:history; D055808:Drug Discovery / Q000266:history / Q000379:methods*; D049674:History, 21st Century; D006801:Humans; D008958:Models, Molecular; D015394:Molecular Structure; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D015398:Signal Transduction / Q000187:drug effects; D013329:Structure-Activity Relationship
chemical_list: D004364:Pharmaceutical Preparations