Literature DB >> 20425136

SAMPL2 challenge: prediction of solvation energies and tautomer ratios.

A Geoffrey Skillman, Matthew T Geballe, Anthony Nicholls.   

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Year:  2010        PMID： 20425136     DOI： 10.1007/s10822-010-9358-0

Source DB:  PubMed          Journal:  J Comput Aided Mol Des        ISSN： 0920-654X            Impact factor:   3.686


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  16 in total

1.  The errors of our ways: taking account of error in computer-aided drug design to build confidence intervals for our next 25 years.

Authors:  Terry Richard Stouch
Journal:  J Comput Aided Mol Des       Date:  2012-01-14       Impact factor: 3.686

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

Authors:  Jeff Blaney
Journal:  J Comput Aided Mol Des       Date:  2011-12-11       Impact factor: 3.686

3.  pKa measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments.

Authors:  Mehtap Işık; Dorothy Levorse; Ariën S Rustenburg; Ikenna E Ndukwe; Heather Wang; Xiao Wang; Mikhail Reibarkh; Gary E Martin; Alexey A Makarov; David L Mobley; Timothy Rhodes; John D Chodera
Journal:  J Comput Aided Mol Des       Date:  2018-11-07       Impact factor: 3.686

4.  Octanol-water partition coefficient measurements for the SAMPL6 blind prediction challenge.

Authors:  Mehtap Işık; Dorothy Levorse; David L Mobley; Timothy Rhodes; John D Chodera
Journal:  J Comput Aided Mol Des       Date:  2019-12-19       Impact factor: 3.686

5.  Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK.

Authors:  Benjamin A Ellingson; Matthew T Geballe; Stanislaw Wlodek; Christopher I Bayly; A Geoffrey Skillman; Anthony Nicholls
Journal:  J Comput Aided Mol Des       Date:  2014-03-16       Impact factor: 3.686

6.  Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections.

Authors:  Frank C Pickard; Gerhard König; Florentina Tofoleanu; Juyong Lee; Andrew C Simmonett; Yihan Shao; Jay W Ponder; Bernard R Brooks
Journal:  J Comput Aided Mol Des       Date:  2016-09-19       Impact factor: 3.686

Review 7.  Alchemical free energy methods for drug discovery: progress and challenges.

Authors:  John D Chodera; David L Mobley; Michael R Shirts; Richard W Dixon; Kim Branson; Vijay S Pande
Journal:  Curr Opin Struct Biol       Date:  2011-02-23       Impact factor: 6.809

8.  Overview of the SAMPL6 host-guest binding affinity prediction challenge.

Authors:  Andrea Rizzi; Steven Murkli; John N McNeill; Wei Yao; Matthew Sullivan; Michael K Gilson; Michael W Chiu; Lyle Isaacs; Bruce C Gibb; David L Mobley; John D Chodera
Journal:  J Comput Aided Mol Des       Date:  2018-11-10       Impact factor: 3.686

9.  Flexible CDOCKER: Development and application of a pseudo-explicit structure-based docking method within CHARMM.

Authors:  Jessica K Gagnon; Sean M Law; Charles L Brooks
Journal:  J Comput Chem       Date:  2015-12-21       Impact factor: 3.376

10.  SAMPL4 & DOCK3.7: lessons for automated docking procedures.

Authors:  Ryan G Coleman; Teague Sterling; Dahlia R Weiss
Journal:  J Comput Aided Mol Des       Date:  2014-02-11       Impact factor: 3.686
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