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SAMPL3: blinded prediction of host–guest binding affinities, hydration free energies, and trypsin inhibitors

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References

  1. Geballe MT, Guthrie, JP (2012) The SAMPL3 blind prediction challenge: transfer-energy overview. J Comput Aided Mod Des. doi:10.1007/s10822-012-9568-8

  2. Muddana HS, Daniel Varnado C, Bielawski CW, Urbach AR, Issacs L, Geballe MT and Gilson MK (2012) Blind prediction of host-guest binding affinities: a new SAMPL3 challenge. J Comput Aided Mod Des. doi:10.1007/s10822-012-9554-1

  3. Newman J, Dolezal O, Fazio V, Cradoc-Davies T and Peat TS (2012) The DINGO dataset: a comprehensive set of data for the SAMPL challenge. J Comput Aided Mod Des. doi:10.1007/s10822-011-9521-2

  4. Trapane TL, Lattman EE (2007) Seventh meeting on the critical assessment of techniques for protein structure prediction. Proteins: Struct Funct Bioinform 69(S8):1–2

    Google Scholar 

  5. Nielsen JE, Gunner MR, Garcia-Moreno EB (2011) The pK(a) cooperative: a collaborative effort to advance structure-based calculations of pK(a) values and electrostatic effects in proteins. Proteins 79:3249–3259

    Article  CAS  Google Scholar 

  6. Bardwell DA, Adjiman CS, Arnautova YA, Bartashevich E, Boerrigter SXM, Braun DE, Cruz-Cabeza AJ, Day GM, Della Valle RG, Desiraju GR, van Eijck BP, Facelli JC, Ferraro MB, Grillo D, Habgood M, Hofmann DWM, Hofmann F, Jose KVJ, Karamertzanis PG, Kazantsev AV, Kendrick J, Kuleshova LN, Leusen FJJ, Maleev AV, Misquitta AJ, Mohamed S, Needs RJ, Neumann MA, Nikylov D, Orendt AM, Pal R, Pantelides CC, Pickard CJ, Price LS, Price SL, Scheraga HA, van de Streek J, Thakur TS, Tiwari S, Venuti E, Zhitkov IK (2011) Towards crystal structure prediction of complex organic compounds—a report on the fifth blind test. Acta Crystallographica B 67:535–551

    Google Scholar 

  7. Shi Y, Wu C, Ponder JW, Ren P (2010) Moltipole electrostatics in hydration free energy calculations. J Comput Chem 32:967–977

    Article  Google Scholar 

  8. Nicholls A, Mobley DL, Guthrie JP, Chodera JD, Bayly CI, Cooper MD, Pande VS (2008) Predicting small-molecule solvation free energies: a blind challenge test for computational chemistry. J Med Chem 51:769–779

    Article  CAS  Google Scholar 

  9. Turner EH, Matthews AM, Linardatos E, Tell RA, Rosenthal R (2008) Selective publication of antidepressant trials and its influence on apparent efficacy. N Engl J Med 358:252–260

    Article  CAS  Google Scholar 

  10. Emerson GB, Warme WJ, Wolf FM, Heckman JD, Leopold SS, Brand RA (2011) Testing for the presence of positive-outcome bias in peer review: a randomized controlled trial. Arch Int Med 171:1213–1214

    Article  Google Scholar 

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  1. OpenEye Scientific Software, Santa Fe, NM, USA

    A. Geoffrey Skillman

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  1. A. Geoffrey Skillman
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Correspondence to A. Geoffrey Skillman.

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Skillman, A.G. SAMPL3: blinded prediction of host–guest binding affinities, hydration free energies, and trypsin inhibitors. J Comput Aided Mol Des 26, 473–474 (2012). https://doi.org/10.1007/s10822-012-9580-z

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  • DOI: https://doi.org/10.1007/s10822-012-9580-z

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