- Online First™
A fragment-based approach to the SAMPL3 Challenge
John L. Kulp, Seth N. Blumenthal, Qiang Wang, Richard L. Bryan and Frank Guarnieri
Online First™, 31 January 2012
- Online First™
Prediction of SAMPL3 host–guest binding affinities: evaluating the accuracy of generalized force-fields
Hari S. Muddana and Michael K. Gilson
Online First™, 24 January 2012
- Online First™
Ligand expansion in ligand-based virtual screening using relevance feedback
Ammar Abdo, Faisal Saeed, Hentabli Hamza, Ali Ahmed and Naomie Salim
Online First™, 17 January 2012
- Online First™
Computational fragment-based screening using RosettaLigand: the SAMPL3 challenge
Ashutosh Kumar and Kam Y. J. Zhang
Online First™, 14 January 2012
- Online First™Open Access
The good, the bad and the twisted: a survey of ligand geometry in protein crystal structures
John Liebeschuetz, Jana Hennemann, Tjelvar Olsson and Colin R. Groom
Online First™, 13 January 2012
- Online First™
Are predefined decoy sets of ligand poses able to quantify scoring function accuracy?
Oliver Korb, Tim ten Brink, Fredrick Robin Devadoss Victor Paul Raj, Matthias Keil and Thomas E. Exner
Online First™, 9 January 2012
- Online First™
Development of energetic pharmacophore for the designing of 1,2,3,4-tetrahydropyrimidine derivatives as selective cyclooxygenase-2 inhibitors
Deepak Lokwani, Reecha Shah, Santosh Mokale, Padma Shastry and Devanand Shinde
Online First™, 4 January 2012
- Online First™
Testing the semi-explicit assembly solvation model in the SAMPL3 community blind test
Charles W. Kehoe, Christopher J. Fennell and Ken A. Dill
Online First™, 28 December 2011
- Online First™
Substantial improvements in large-scale redocking and screening using the novel HYDE scoring function
Nadine Schneider, Sally Hindle, Gudrun Lange, Robert Klein and Jürgen Albrecht, et al.
Online First™, 27 December 2011
- Online First™
Binding affinities in the SAMPL3 trypsin and host–guest blind tests estimated with the MM/PBSA and LIE methods
Paulius Mikulskis, Samuel Genheden, Patrik Rydberg, Lars Sandberg and Lars Olsen, et al.
Online First™, 24 December 2011