Noticing The Unnoticed: Bridging Structural Data And Drug Design

Abstract

Future Medicinal ChemistryVol. 4, No. 15 Special Focus Issue: Computational Chemistry - EditorialNoticing the unnoticed: bridging structural data and drug designJosé S Duca & Rajeshri G KarkiJosé S Duca* Author for correspondenceComputer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research Inc, 100 Technology Square, Cambridge, MA 02139, USA. Search for more papers by this authorEmail the corresponding author at jose.duca@novartis.com & Rajeshri G KarkiComputer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research Inc, 100 Technology Square, Cambridge, MA 02139, USASearch for more papers by this authorPublished Online:22 Oct 2012https://doi.org/10.4155/fmc.12.163AboutSectionsView ArticleView Full TextPDF/EPUB ToolsAdd to favoritesDownload CitationsTrack CitationsPermissionsReprints ShareShare onFacebookTwitterLinkedInRedditEmail View articleKeywords: crystal structuresintermolecular interactionsstructure-informed designReferences1 Berman HM, Westbrook J, Feng Z et al. The Protein Data Bank. Nucleic Acids Research28(1),235–242 (2000).Crossref, Medline, CAS, Google Scholar2 Huang X, Cheng CC, Fischmann TO et al. Discovery of a novel series of CHK1 kinase inhibitors with a distinctive hinge binding mode. ACS Med.Chem.Lett.3(2),123–128 (2012).Crossref, Medline, CAS, Google Scholar3 Lu YX, Liu YT, Xu ZJ, Li HY, Liu HL, Zhu WL. Halogen bonding for rational drug design and new drug discovery. Expert Opin. Drug Discov.7(5),375–383 (2012).Crossref, Medline, CAS, Google Scholar4 Erdelyi M. Halogen bonding in solution. Chem. Soc. Rev.41(9),3547–3557 (2012).Crossref, Medline, CAS, Google Scholar5 Fischmann TO, Hruza A, Duca JS et al. Structure-guided discovery of cyclin-dependent kinase inhibitors. Biopolymers89(5),372–379 (2008).Crossref, Medline, CAS, Google Scholar6 Grossman M, Sela-Passwell N, Sagi I. Achieving broad molecular insights into dynamic protein interactions by integrated structural-kinetic approaches. Cur. Opin. Struct. Bio.21(5),678–685 (2011).Crossref, Medline, CAS, Google Scholar7 Wong SE, Lightstone FC. Accounting for water molecules in drug design. Expert Opin. Drug Discov.6(1),65–74 (2010).Crossref, Medline, Google Scholar8 Young T, Abel R, Kim B, Berne BJ, Friesner RA. Motifs for molecular recognition exploiting hydrophobic enclosure in protein-ligand binding. Proc. Natl Acad. Sci. USA104(3),808–813 (2007).Crossref, Medline, CAS, Google Scholar9 Robinson DD, Sherman W, Farid R. Understanding kinase selectivity through energetic analysis of binding site waters. ChemMedChem5(4),618–627 (2010).Crossref, Medline, CAS, Google Scholar10 Núñez S, Venhorst J, Kruse CG. Target-drug interactions: first principles and their application to drug discovery. Drug Discov. Today17(1–2),10–22 (2012).Crossref, Medline, CAS, Google Scholar11 Pearlstein RA, Hu QY, Zhou J et al. New hypotheses about the structure-function of proprotein convertase subtilisin/kexin type 9: analysis of the epidermal growth factor-like repeat A docking site using WaterMap. Proteins78(12),2571–2586 (2010).Medline, CAS, Google ScholarFiguresReferencesRelatedDetailsCited ByAntibiotics: 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 301 times History Published online 22 October 2012 Published in print October 2012 Information© Future Science LtdKeywordscrystal structuresintermolecular interactionsstructure-informed designFinancial & competing interests disclosureThe authors have no 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. This includes employment, consultancies, honoraria, stock ownership or options, expert testimony, grants or patents received or pending, or royalties.No writing assistance was utilized in the production of this manuscript.PDF download