References
Warr WA (2014) Data sharing matters. J Comput-Aided Mol Des 28(1):1–4
FORCE11. https://www.force11.org/. Accessed 1 Nov 2016
Wilkinson MD, Dumontier M, Aalbersberg IJJ, Appleton G, Dumon O, Groth P, Strawn G, Axton M, Baak A, Blomberg N, Boiten J-W, da SSLB, Bourne PE, Bouwman J, Brookes AJ, Clark T, Crosas M, Dillo I, Edmunds S, Evelo CT, Finkers R, Gonzalez-Beltran A, Rocca-Serra P, Sansone S-A, Gray AJG, Goble C, Grethe JS, Heringa J, Kok R, AC’t Hoen P, Hooft R, Kuhn T, Kok J, Lusher SJ, Mons B, Martone ME, Mons A, Packer AL, Persson B, Roos M, Thompson M, van Schaik R, Schultes E, Sengstag T, Slater T, Swertz MA, van der Lei J, van Mulligen E, Mons B, Velterop J, Waagmeester A, Wittenburg P, Wolstencroft K, Zhao J, Mons B (2016) The FAIR guiding principles for scientific data management and stewardship. Sci Data 3:160018
Chemistry Research Data Interest Group of the Research Data Alliance. https://rd-alliance.org/groups/chemistry-research-data-interest-group.html. Accessed 1 Nov 2016
Frey JG (2014) Digital IUPAC. A vision and a necessity for the 21st century. Chem Int 36(1):14–15, 18
Brecher J, Moss GP, McNaught AD, Powell WH, Damhus T, Hartshorn RM, Heller SR, Hellwich KH, Kahovec J, Nyitrai J, Yerin A, Cozzi F, Hutton AT, Jones RG, Leigh GJ, Wilson J, Hoyos de Rossi R, Lindoy LF, Dukov IL, Krishnamurthy SS, Righi P, Do Y, Reedijk J, Ansari FL, Putala M, Ragnar JM, Schomburg D (2008) Graphical representation standards for chemical structure diagrams (IUPAC recommendations 2008). Pure Appl Chem 80(2):277–410
Inczedy J, Lengyel T, Ure AM (1998) Compendium of analytical nomenclature. Definitive rules 1997. 3 rd edn. Blackwell Science, Oxford
IUPAC Compendium of Chemical Terminology (Gold Book). http://goldbook.iupac.org/PDF/goldbook.pdf. Accessed 12 Nov 2016
International Data Week. http://www.internationaldataweek.org/. Accessed 10 Nov 2016
Wang L, Plump A, Ringel M (2015) Racing to define pharmaceutical R&D external innovation models. Drug Discov Today 20(3):361–370
Pistoia Alliance. http://www.pistoiaalliance.org/. Accessed 12 Nov 2016
Owens B (2016) Data sharing: access all areas. Nature 533(7602):S71–S72
Global Alliance for Genomics and Health. http://genomicsandhealth.org/. Accessed 12 Nov 2016
Structural Genomics Consortium. http://www.thesgc.org/. Accessed 12 Nov 2016
Drug Design Data Resource (D3R). https://drugdesigndata.org/. Accessed 12 Nov 2016
tranSMART Foundation http://transmartfoundation.org/. Accessed 12 Nov 2016
Carlson HA, Smith RD, Damm-Ganamet KL, Stuckey JA, Ahmed A, Convery MA, Somers DO, Kranz M, Elkins PA, Cui G, Peishoff CE, Lambert MH, Dunbar JB (2016) CSAR 2014: a benchmark exercise using unpublished Data from Pharma. J Chem Inf Model 56(6):1063–1077
Teach-Discover-Treat. http://www.tdtproject.org/. Accessed 12 Nov 2016
Warren GL, Andrews CW, Capelli A-M, Clarke B, LaLonde J, Lambert MH, Lindvall M, Nevins N, Semus SF, Senger S, Tedesco G, Wall ID, Woolven JM, Peishoff CE, Head MS (2006) A critical assessment of docking programs and scoring functions. J Med Chem 49(20):5912–5931
Chodera JD, Mobley DL, Shirts MR, Dixon RW, Branson K, Pande VS (2011) Alchemical free energy methods for drug discovery: progress and challenges. Curr Opin Struct Biol 21(2):150–160
Wang L, Wu Y, Deng Y, Kim B, Pierce L, Krilov G, Lupyan D, Robinson S, Dahlgren MK, Greenwood J, Romero DL, Masse C, Knight JL, Steinbrecher T, Beuming T, Damm W, Harder E, Sherman W, Brewer M, Wester R, Murcko M, Frye L, Farid R, Lin T, Mobley DL, Jorgensen WL, Berne BJ, Friesner RA, Abel R (2015) Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern Free-energy calculation protocol and force field. J Am Chem Soc 137(7):2695–2703
Wan S, Knapp B, Wright DW, Deane CM, Coveney PV (2015) Rapid, precise, and reproducible prediction of peptide-MHC binding affinities from molecular dynamics that correlate well with experiment. J Chem Theory Comput 11(7):3346–3356
Bunney TD, Thiyagarajan N, Ashford P, Katan M, Wan S, Coveney PV, Sutto L, Gervasio FL, Williams SV, Knowles MA, Koss H (2015) The effect of mutations on drug sensitivity and kinase activity of fibroblast growth factor receptors: a combined experimental and theoretical study. EBioMedicine 2(3):194–204
Coveney PV, Wan S (2016) On the calculation of equilibrium thermodynamic properties from molecular dynamics. Phys Chem Chem Phys 18(44):30236–30240
Alchemistry.org. http://www.alchemistry.org/wiki/Main_Page. Accessed 12 Nov 2016
Continuous Evaluation of Ligand Pose Prediction. https://drugdesigndata.org/about/celpp. Accessed 12 Nov 2016
Masek BB, Shen L, Smith KM, Pearlman RS (2008) Sharing chemical information without sharing chemical structure. J Chem Inf Model 48(2):256–261
Matlock M, Swamidass SJ (2014) Sharing chemical relationships does not reveal structures. J Chem Inf Model 54(1):37–48
Griffen E (2009) The rise of the intelligent machines in drug hunting? future. Med Chem 1(3):405–408
Dossetter AG, Griffen EJ, Leach AG (2013) Matched molecular pair analysis in drug discovery. Drug Discov Today 18(15–16):724–731
Griffen E, Leach AG, Robb GR, Warner DJ (2011) Matched molecular pairs as a medicinal chemistry tool. J Med Chem 54(22):7739–7750
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Warr, W.A. Blowing a breath of fresh share on data. J Comput Aided Mol Des 30, 1143–1147 (2016). https://doi.org/10.1007/s10822-016-9995-z
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DOI: https://doi.org/10.1007/s10822-016-9995-z