Computational Chemistry And Drug Discovery: A Call To Action

Future Medicinal ChemistryVol. 4, No. 15 CommentaryComputational chemistry and drug discovery: a call to actionJohanna M Jansen, Rommie E Amaro, Wendy Cornell, Y Jane Tseng & W Patrick WaltersJohanna M Jansen* Author for correspondenceNovartis Institutes for Biomedical Research, Global Discovery Chemistry/Oncology, Infectious Diseases, & Exploratory Chemistry, Emeryville, CA 94608, USA. , Rommie E AmaroDepartment of Chemistry & Biochemistry, University of California, San Diego, La Jolla, CA 92093, USA, Wendy CornellMerck Research Labs, Knowledge Discovery/Knowledge Management, Rahway, NJ 07065, USA, Y Jane TsengGraduate Institute of Biomedical Electronics & Bioinformatics, National Taiwan University, Taipei, Taiwan & W Patrick WaltersVertex Pharmaceuticals Inc., Cambridge, MA 02139, USAPublished Online:22 Oct 2012https://doi.org/10.4155/fmc.12.137AboutSectionsView ArticleView Full TextPDF/EPUB ToolsAdd to favoritesDownload CitationsTrack CitationsPermissionsReprints ShareShare onFacebookTwitterLinkedInReddit View articleKeywords: collaborationcomputational chemistrydrug discoveryeducationreproducibilityTeach-Discover-TreatReferences1 Jorgensen WL. 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Competition details. www.teach-discover-treat.org/details-for-the-competitionGoogle ScholarFiguresReferencesRelatedDetailsCited ByThe Synthesis and Anti-inflammatory Studies of New Pyrimidine Derivatives, Inhibitors of Cyclooxygenase Isoforms23 September 2022 | Russian Journal of Bioorganic Chemistry, Vol. 48, No. 5CACHE (Critical Assessment of Computational Hit-finding Experiments): A public–private partnership benchmarking initiative to enable the development of computational methods for hit-finding15 February 2022 | Nature Reviews Chemistry, Vol. 6, No. 4Convolutional neural network scoring and minimization in the D3R 2017 community challenge10 July 2018 | Journal of Computer-Aided Molecular Design, Vol. 33, No. 1Antibiotics: where to throw the spanner in the ribosomal machinery?Samuel A McKie21 September 2016 | Future Medicinal Chemistry, Vol. 8, No. 16 Vol. 4, No. 15 Follow us on social media for the latest updates Metrics Downloaded 475 times History Published online 22 October 2012 Published in print October 2012 Information© Future Science LtdKeywordscollaborationcomputational chemistrydrug discoveryeducationreproducibilityTeach-Discover-TreatFinancial & competing interests disclosureRE Amaro is supported in part by the National Institutes of Health through the NIH Director's New Innovator Award Program DP2-OD007237. The authors have no other relevant affiliations or financial involvement with any organization or entity with a financial interest in or financial conflict with the subject matter or materials discussed in the manuscript apart from those disclosed.No writing assistance was utilized in the production of this manuscript.PDF download