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A very short history of structure-based design: how did we get here and where do we need to go?

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References

  1. Beddell CR, Goodford PJ, Norrington FE, Wilkinson S, Wootton R (1976) Compounds designed to fit a site of known structure in human haemoglobin. Br J Pharmacol 57:201–209

    CAS  Google Scholar 

  2. Kuntz ID, Blaney JM, Oatley SJ, Langridge R, Ferrin TE (1982) A geometric approach to macromolecule-ligand interactions. J Mol Biol 161:269–288

    Article  CAS  Google Scholar 

  3. Moult J, Pedersen JT, Judson R, Fidelis K. A large-scale experiment to assess protein structure prediction methods. Proteins 23, ii–v (1995)

  4. Warren GL et al (2006) A critical assessment of docking programs and scoring functions. J Med Chem 49:5912–5931

    Article  CAS  Google Scholar 

  5. Lommerse JP et al (2000) A test of crystal structure prediction of small organic molecules. Acta Crystallogr B 56:697–714

    Article  CAS  Google Scholar 

  6. Day GM et al (2009) Significant progress in predicting the crystal structures of small organic molecules—a report on the fourth blind test. Acta Cryst B65:107–125

    CAS  Google Scholar 

  7. Kazantsev AV et al. Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction. Intern J Pharm (2011)

  8. Nicholls A, Mobley David L, Guthrie Peter J, Chodera John D, Bayly Christopher I, Cooper Matthew I, Pande Vijay S (2008) Predicting small-molecule solvation free energies: an informal blind test for computational chemistry. J Med Chem 51:769–779

    Article  CAS  Google Scholar 

  9. Nicholls A, Wlodek S, Grant JA (2009) The SAMPL1 solvation challenge: further lessons regarding the pitfalls of parametrization. J Phys Chem B 113:4521–4532

    Article  CAS  Google Scholar 

  10. Skillman AG, Geballe MT, Nicholls A (2010) SAMPL2 challenge: prediction of solvation energies and tautomer ratios. J Comput Aided Mol Des 24:257–258

    Article  CAS  Google Scholar 

  11. Kuntz I, Chen K, Sharp K, Kollman P. The maximal affinity of ligands. Proc Natl Acad Sci USA (1999)

  12. Bissantz C, Kuhn B, Stahl M. A medicinal chemist’s guide to molecular interactions. J Med Chem (2010)

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  1. Computational Chemistry and Cheminformatics, Small Molecule Drug Discovery, Genentech, 1 DNA Way, South San Francisco, CA, 94080, USA

    Jeff Blaney

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  1. Jeff Blaney
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Correspondence to Jeff Blaney.

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Blaney, J. A very short history of structure-based design: how did we get here and where do we need to go?. J Comput Aided Mol Des 26, 13–14 (2012). https://doi.org/10.1007/s10822-011-9518-x

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  • DOI: https://doi.org/10.1007/s10822-011-9518-x

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