Binding pose and affinity prediction in the 2016 D3R Grand Challenge 2 using the Wilma-SIE method

SIENA: Efficient Compilation of Selective Protein Binding Site Ensembles

(2016) Stefan Bietz et al.   Journal of Chemical Information and Modeling

Lessons Learned over Four Benchmark Exercises from the Community Structure–Activity Resource

(2016) Heather A. Carlson   Journal of Chemical Information and Modeling

Overview of the SAMPL5 host–guest challenge: Are we doing better?

(2016) Jian Yin et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions

(2016) Symon Gathiaka et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Evaluation of the Wilma-SIE Virtual Screening Method in Community Structure–Activity Resource 2013 and 2014 Blind Challenges

(2015) Hervé Hogues et al.   Journal of Chemical Information and Modeling

Comparative Assessment of Scoring Functions on an Updated Benchmark: 2. Evaluation Methods and General Results

(2014) Yan Li et al.   Journal of Chemical Information and Modeling

Exhaustive docking and solvated interaction energy scoring: lessons learned from the SAMPL4 challenge

(2014) Hervé Hogues et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Predicting hydration free energies of polychlorinated aromatic compounds from the SAMPL-3 data set with FiSH and LIE models

(2011) Traian Sulea et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Exhaustive search and solvated interaction energy (SIE) for virtual screening and affinity prediction

(2011) Traian Sulea et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Systematic Exploitation of Multiple Receptor Conformations for Virtual Ligand Screening

(2011) Giovanni Bottegoni et al.   PLoS One

Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database

(2010) Paul C. D. Hawkins et al.   Journal of Chemical Information and Modeling

Rapid Prediction of Solvation Free Energy. 2. The First-Shell Hydration (FiSH) Continuum Model

(2010) Christopher R. Corbeil et al.   Journal of Chemical Theory and Computation

Flexible ligand docking to multiple receptor conformations: a practical alternative

(2008) Maxim Totrov et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Molecular Dynamics—Solvated Interaction Energy Studies of Protein–Protein Interactions: The MP1–p14 Scaffolding Complex

(2008) Qizhi Cui et al.   JOURNAL OF MOLECULAR BIOLOGY