| Mixed-Solvent Molecular Dynamics Simulation-Based Discovery Of A Putative Allosteric Site On Regulator Of G Protein Signaling 4 | 0 | 0.34 | 2021 |
| Crowdsourced Identification Of Multi-Target Kinase Inhibitors For Ret- And Tau- Based Disease: The Multi-Targeting Drug Dream Challenge | 0 | 0.34 | 2021 |
| Inherent versus induced protein flexibility: Comparisons within and between apo and holo structures. | 0 | 0.34 | 2019 |
| Free energies and entropies of binding sites identified by MixMD cosolvent simulations. | 0 | 0.34 | 2019 |
| MixMD Probeview: Robust Binding Site Prediction from Cosolvent Simulations. | 0 | 0.34 | 2018 |
| Predicting Displaceable Water Sites Using Mixed-Solvent Molecular Dynamics. | 1 | 0.37 | 2018 |
| Are there physicochemical differences between allosteric and competitive ligands? | 1 | 0.35 | 2017 |
| Comparing pharmacophore models derived from crystallography and NMR ensembles. | 0 | 0.34 | 2017 |
| CSAR Benchmark Exercise 2013: Evaluation of Results from a Combined Computational Protein Design, Docking, and Scoring/Ranking Challenge. | 10 | 0.56 | 2016 |
| CSAR 2014: A Benchmark Exercise Using Unpublished Data from Pharma. | 18 | 0.82 | 2016 |
| Lessons Learned over Four Benchmark Exercises from the Community Structure-Activity Resource. | 6 | 0.47 | 2016 |
| D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions | 26 | 1.01 | 2016 |
| ChemTreeMap: an interactive map of biochemical similarity in molecular datasets. | 0 | 0.34 | 2016 |
| Recent improvements to Binding MOAD: a resource for protein-ligand binding affinities and structures. | 9 | 0.56 | 2015 |
| Parameter Choice Matters: Validating Probe Parameters for Use in Mixed-Solvent Simulations. | 0 | 0.34 | 2014 |
| Check Your Confidence: Size Really Does Matter. | 3 | 0.41 | 2013 |
| Exploring The Composition Of Protein-Ligand Binding Sites On A Large Scale | 9 | 0.58 | 2013 |
| Improving Protocols for Protein Mapping through Proper Comparison to Crystallography Data. | 0 | 0.34 | 2013 |
| CSAR Data Set Release 2012: Ligands, Affinities, Complexes, and Docking Decoys. | 24 | 1.00 | 2013 |
| CSAR Benchmark Exercise 2011-2012: Evaluation of Results from Docking and Relative Ranking of Blinded Congeneric Series. | 15 | 0.80 | 2013 |
| Identification of Key Hinge Residues Important for Nucleotide-Dependent Allostery in E. coli Hsp70/DnaK. | 0 | 0.34 | 2013 |
| Biophysical Limits of Protein-Ligand Binding. | 1 | 0.37 | 2012 |
| CSAR Benchmark Exercise of 2010: Combined Evaluation Across All Submitted Scoring Functions. | 47 | 1.86 | 2011 |
| Correction to CSAR Benchmark Exercise of 2010: Selection of the Protein-Ligand Complexes. | 1 | 0.37 | 2011 |
| CSAR Benchmark Exercise of 2010: Selection of the Protein-Ligand Complexes. | 31 | 1.63 | 2011 |
| A Call to Arms: What You Can Do for Computational Drug Discovery. | 3 | 0.55 | 2011 |
| Binding Moad, A High-Quality Protein-Ligand Database | 36 | 2.48 | 2008 |
| Automated clustering of probe molecules from solvent mapping of protein surfaces: new algorithms applied to hot-spot mapping and structure-based drug design. | 2 | 0.40 | 2008 |
| Incorporating Dynamics in E. coli Dihydrofolate Reductase Enhances Structure-Based Drug Discovery. | 5 | 0.55 | 2007 |
| Development of polyphosphate parameters for use with the AMBER force field. | 29 | 2.61 | 2003 |
| Molecular dynamics of cryptophane and its complexes with tetramethylammonium and neopentane using a continuum solvent model | 0 | 0.34 | 1999 |
| Accuracy of free energies of hydration for organic molecules from 6-31G-derived partial charges | 23 | 13.48 | 1993 |
