Michael K. Gilson
Orcid: 0000-0002-3375-1738
According to our database1,
Michael K. Gilson
authored at least 50 papers
between 1991 and 2024.
Collaborative distances:
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Bibliography
2024
MFBind: a Multi-Fidelity Approach for Evaluating Drug Compounds in Practical Generative Modeling.
CoRR, 2024
2023
2022
Proceedings of the International Conference on Machine Learning, 2022
2021
Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning.
J. Chem. Inf. Model., 2021
Correction to Alignment-Free Antimicrobial Peptide Predictors: Improving Performance by a Thorough Analysis of the Largest Available Data Set.
J. Chem. Inf. Model., 2021
Alignment-Free Antimicrobial Peptide Predictors: Improving Performance by a Thorough Analysis of the Largest Available Data Set.
J. Chem. Inf. Model., 2021
Experimental characterization of the association of β-cyclodextrin and eight novel cyclodextrin derivatives with two guest compounds.
J. Comput. Aided Mol. Des., 2021
Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte Carlo.
J. Comput. Aided Mol. Des., 2021
2020
The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations.
J. Comput. Aided Mol. Des., 2020
D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 2020
J. Comput. Aided Mol. Des., 2020
2019
J. Comput. Aided Mol. Des., 2019
D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankings.
J. Comput. Aided Mol. Des., 2019
2018
J. Comput. Aided Mol. Des., 2018
D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 2018
2017
J. Comput. Aided Mol. Des., 2017
The SAMPL5 host-guest challenge: computing binding free energies and enthalpies from explicit solvent simulations by the attach-pull-release (APR) method.
J. Comput. Aided Mol. Des., 2017
Erratum to: Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset.
J. Comput. Aided Mol. Des., 2017
J. Comput. Aided Mol. Des., 2017
2016
BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology.
Nucleic Acids Res., 2016
J. Comput. Chem., 2016
D3R grand challenge 2015: Evaluation of protein-ligand pose and affinity predictions.
J. Comput. Aided Mol. Des., 2016
Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge.
J. Comput. Aided Mol. Des., 2016
2015
Connecting proteins with drug-like compounds: Open source drug discovery workflows with BindingDB and KNIME.
Database J. Biol. Databases Curation, 2015
2014
Blind prediction of SAMPL4 cucurbit[7]uril binding affinities with the mining minima method.
J. Comput. Aided Mol. Des., 2014
The SAMPL4 hydration challenge: evaluation of partial charge sets with explicit-water molecular dynamics simulations.
J. Comput. Aided Mol. Des., 2014
J. Comput. Aided Mol. Des., 2014
2013
Overcoming dissipation in the calculation of standard binding free energies by ligand extraction.
J. Comput. Chem., 2013
2012
Nucleic Acids Res., 2012
J. Comput. Aided Mol. Des., 2012
Prediction of SAMPL3 host-guest binding affinities: evaluating the accuracy of generalized force-fields.
J. Comput. Aided Mol. Des., 2012
2010
2008
Efficient calculation of configurational entropy from molecular simulations by combining the mutual-information expansion and nearest-neighbor methods.
J. Comput. Chem., 2008
2007
BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities.
Nucleic Acids Res., 2007
ConCept: de Novo Design of Synthetic Receptors for Targeted Ligands [<i>J. </i><i>Chem. Inf. Model, 47</i>, 425-434 (2007)].
J. Chem. Inf. Model., 2007
J. Chem. Inf. Model., 2007
2006
J. Chem. Inf. Model., 2006
2005
J. Chem. Inf. Model., 2005
2004
J. Chem. Inf. Model., 2004
2003
Nucleic Acids Res., 2003
Fast Assignment of Accurate Partial Atomic Charges: An Electronegativity Equalization Method that Accounts for Alternate Resonance Forms.
J. Chem. Inf. Comput. Sci., 2003
J. Comput. Chem., 2003
2002
J. Comput. Chem., 2002
Enhanced docking with the mining minima optimizer: Acceleration and side-chain flexibility.
J. Comput. Chem., 2002
2001
J. Comput. Aided Mol. Des., 2001
2000
Comparison of generalized born and poisson models: Energetics and dynamics of HIV protease.
J. Comput. Chem., 2000
1996
J. Comput. Chem., 1996
1991
The inclusion of electrostatic hydration energies in molecular mechanics calculations.
J. Comput. Aided Mol. Des., 1991