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How to do an evaluation: pitfalls and traps.
Hawkins PC, Warren GL, Skillman AG, Nicholls A. Hawkins PC, et al. Among authors: warren gl. J Comput Aided Mol Des. 2008 Mar-Apr;22(3-4):179-90. doi: 10.1007/s10822-007-9166-3. Epub 2008 Jan 23. J Comput Aided Mol Des. 2008. PMID: 18217218 Free PMC article. Review.
POSIT: Flexible Shape-Guided Docking For Pose Prediction.
Kelley BP, Brown SP, Warren GL, Muchmore SW. Kelley BP, et al. Among authors: warren gl. J Chem Inf Model. 2015 Aug 24;55(8):1771-80. doi: 10.1021/acs.jcim.5b00142. Epub 2015 Jul 24. J Chem Inf Model. 2015. PMID: 26151876
Improved ligand geometries in crystallographic refinement using AFITT in PHENIX.
Janowski PA, Moriarty NW, Kelley BP, Case DA, York DM, Adams PD, Warren GL. Janowski PA, et al. Among authors: warren gl. Acta Crystallogr D Struct Biol. 2016 Sep;72(Pt 9):1062-72. doi: 10.1107/S2059798316012225. Epub 2016 Aug 31. Acta Crystallogr D Struct Biol. 2016. PMID: 27599738 Free PMC article.
Molecular shape and medicinal chemistry: a perspective.
Nicholls A, McGaughey GB, Sheridan RP, Good AC, Warren G, Mathieu M, Muchmore SW, Brown SP, Grant JA, Haigh JA, Nevins N, Jain AN, Kelley B. Nicholls A, et al. J Med Chem. 2010 May 27;53(10):3862-86. doi: 10.1021/jm900818s. J Med Chem. 2010. PMID: 20158188 Free PMC article.
Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop.
Adams PD, Aertgeerts K, Bauer C, Bell JA, Berman HM, Bhat TN, Blaney JM, Bolton E, Bricogne G, Brown D, Burley SK, Case DA, Clark KL, Darden T, Emsley P, Feher VA, Feng Z, Groom CR, Harris SF, Hendle J, Holder T, Joachimiak A, Kleywegt GJ, Krojer T, Marcotrigiano J, Mark AE, Markley JL, Miller M, Minor W, Montelione GT, Murshudov G, Nakagawa A, Nakamura H, Nicholls A, Nicklaus M, Nolte RT, Padyana AK, Peishoff CE, Pieniazek S, Read RJ, Shao C, Sheriff S, Smart O, Soisson S, Spurlino J, Stouch T, Svobodova R, Tempel W, Terwilliger TC, Tronrud D, Velankar S, Ward SC, Warren GL, Westbrook JD, Williams P, Yang H, Young J. Adams PD, et al. Among authors: warren gl. Structure. 2016 Apr 5;24(4):502-508. doi: 10.1016/j.str.2016.02.017. Structure. 2016. PMID: 27050687 Free PMC article.
128 results