publication venue for
- Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations.. 63. 2023
- Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation.. 63. 2023
- Enzyme Substrate Prediction from Three-Dimensional Feature Representations Using Space-Filling Curves.. 63. 2023
- Benchmark of Generic Shapes for Macrocycles.. 60. 2020
- Identification of Optimal Ligand Growth Vectors Using an Alchemical Free-Energy Method.. 60. 2020
- Computational Fluorine Scanning Using Free-Energy Perturbation.. 59. 2019
- Allosteric Control of N-Acetyl-Aspartate Hydrolysis by the Y231C and F295S Mutants of Human Aspartoacylase.. 59. 2018
- Assimilating Radial Distribution Functions To Build Water Models with Improved Structural Properties.. 58. 2018
- Role of Protein Dimeric Interface in Allosteric Inhibition of N-Acetyl-Aspartate Hydrolysis by Human Aspartoacylase.. 57. 2017
- MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to Organic Flow Battery Electrolytes.. 57. 2017
- Target-independent prediction of drug synergies using only drug lipophilicity.. 54. 2014
- Dynamic structure of NGF and proNGF complexed with p75NTR: pro-peptide effect.. 54. 2014
- Combining solvent thermodynamic profiles with functionality maps of the Hsp90 binding site to predict the displacement of water molecules.. 53. 2013
- A physicochemical model for analyzing DNA sequences.. 46. 2006
- GFscore: a general nonlinear consensus scoring function for high-throughput docking.. 46. 2006
- Correction to "Benchmark of Generic Shapes for Macrocycles".. 61. 2021