Literature DB >> 19338360

A blind challenge for computational solvation free energies: introduction and overview.

J Peter Guthrie1.   

Abstract

The accompanying set of papers arose from a recent blind challenge to computational solvation energies. The challenge was based on a set of 63 drug-like molecules for which solvation energies could be extracted from the literature. While the results are encouraging, there is still need for improvement.

Year:  2009        PMID： 19338360     DOI： 10.1021/jp806724u

Source DB:  PubMed          Journal:  J Phys Chem B        ISSN： 1520-5207            Impact factor:   2.991


  89 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.  Binding affinities in the SAMPL3 trypsin and host-guest blind tests estimated with the MM/PBSA and LIE methods.

Authors:  Paulius Mikulskis; Samuel Genheden; Patrik Rydberg; Lars Sandberg; Lars Olsen; Ulf Ryde
Journal:  J Comput Aided Mol Des       Date:  2011-12-25       Impact factor: 3.686

3.  Prediction of hydration free energies for aliphatic and aromatic chloro derivatives using molecular dynamics simulations with the OPLS-AA force field.

Authors:  Oliver Beckstein; Bogdan I Iorga
Journal:  J Comput Aided Mol Des       Date:  2011-12-21       Impact factor: 3.686

4.  The SAMPL3 blind prediction challenge: transfer energy overview.

Authors:  Matthew T Geballe; J Peter Guthrie
Journal:  J Comput Aided Mol Des       Date:  2012-04-03       Impact factor: 3.686

5.  Rapid prediction of solvation free energy. 3. Application to the SAMPL2 challenge.

Authors:  Enrico O Purisima; Christopher R Corbeil; Traian Sulea
Journal:  J Comput Aided Mol Des       Date:  2010-04-06       Impact factor: 3.686

6.  The SAMPL2 blind prediction challenge: introduction and overview.

Authors:  Matthew T Geballe; A Geoffrey Skillman; Anthony Nicholls; J Peter Guthrie; Peter J Taylor
Journal:  J Comput Aided Mol Des       Date:  2010-05-09       Impact factor: 3.686

7.  Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations.

Authors:  Pavel V Klimovich; David L Mobley
Journal:  J Comput Aided Mol Des       Date:  2010-04-06       Impact factor: 3.686

8.  Predictions of hydration free energies from continuum solvent with solute polarizable models: the SAMPL2 blind challenge.

Authors:  Alexandre Meunier; Jean-François Truchon
Journal:  J Comput Aided Mol Des       Date:  2010-03-31       Impact factor: 3.686

9.  An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge.

Authors:  Samarjeet Prasad; Jing Huang; Qiao Zeng; Bernard R Brooks
Journal:  J Comput Aided Mol Des       Date:  2018-10-01       Impact factor: 3.686

10.  Absolute binding free energies for octa-acids and guests in SAMPL5 : Evaluating binding free energies for octa-acid and guest complexes in the SAMPL5 blind challenge.

Authors:  Florentina Tofoleanu; Juyong Lee; Frank C Pickard Iv; Gerhard König; Jing Huang; Minkyung Baek; Chaok Seok; Bernard R Brooks
Journal:  J Comput Aided Mol Des       Date:  2016-09-30       Impact factor: 3.686
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