David J. Huggins

12 papers Journal 12
YearRankTypeTitle / Venue / Authors
2025 J jnl
Comparing Molecules Generated by MMPDB and REINVENT4 with Ideas from Drug Discovery Design Teams.
J. Chem. Inf. Model.
Shan Sun, David J. Huggins
2025 J jnl
Relative BAT: An Automated Tool for Relative Binding Free Energy Calculations by the Separated Topologies Approach.
J. Chem. Inf. Model.
Germano Heinzelmann, David J. Huggins, Michael K. Gilson
2024 J jnl
Addition to "Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation".
J. Chem. Inf. Model.
Shan Sun, Makoto Fushimi, Thomas Rossetti, Navpreet Kaur, Jacob Ferreira, Michael Miller, Jonathan Quast, Joop van den Heuvel, Clemens Steegborn, Lonny R. Levin, Jochen Buck, Robert W. Myers, Stacia Kargman, Nigel Liverton, Peter T. Meinke, David J. Huggins
2023 J jnl
Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations.
J. Chem. Inf. Model.
Wei Chen, Di Cui, Steven V. Jerome, Mayako Michino, Eelke B. Lenselink, David J. Huggins, Alexandre Beautrait, Jeremie Vendome, Robert Abel, Richard A. Friesner, Lingle Wang
2023 J jnl
Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation.
J. Chem. Inf. Model.
Shan Sun, Makoto Fushimi, Thomas Rossetti, Navpreet Kaur, Jacob Ferreira, Michael Miller, Jonathan Quast, Joop van den Heuvel, Clemens Steegborn, Lonny R. Levin, Jochen Buck, Robert W. Myers, Stacia Kargman, Nigel Liverton, Peter T. Meinke, David J. Huggins
2020 J jnl
Identification of Optimal Ligand Growth Vectors Using an Alchemical Free-Energy Method.
J. Chem. Inf. Model.
Alexander D. Wade, David J. Huggins
2019 J jnl
Computational Fluorine Scanning Using Free-Energy Perturbation.
J. Chem. Inf. Model.
Alexander D. Wade, Andrea Rizzi, Yuanqing Wang, David J. Huggins
2018 J jnl
Assimilating Radial Distribution Functions To Build Water Models with Improved Structural Properties.
J. Chem. Inf. Model.
Alexander D. Wade, Lee-Ping Wang, David J. Huggins
2014 J jnl
Comparing distance metrics for rotation using the
J. Comput. Chem.
David J. Huggins
2013 J jnl
Combining Solvent Thermodynamic Profiles with Functionality Maps of the Hsp90 Binding Site to Predict the Displacement of Water Molecules.
J. Chem. Inf. Model.
Kamran Haider, David J. Huggins
2012 J jnl
Benchmarking the thermodynamic analysis of water molecules around a model beta sheet.
J. Comput. Chem.
David J. Huggins
2010 J jnl
Computational Analysis of Phosphopeptide Binding to the Polo-Box Domain of the Mitotic Kinase PLK1 Using Molecular Dynamics Simulation.
PLoS Comput. Biol.
David J. Huggins, Grahame J. McKenzie, Daniel D. Robinson, Ana J. Narváez, Bryn Hardwick, Meredith Roberts-Thomson, Ashok R. Venkitaraman, Guy H. Grant, Mike C. Payne