Michael K. Gilson

Orcid: 0000-0002-3375-1738

According to our database1, Michael K. Gilson authored at least 52 papers between 1991 and 2024.

Collaborative distances:
  • Dijkstra number2 of four.
  • Erdős number3 of four.

Timeline

Legend:

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Links

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Bibliography

2024
Ligand-Based Compound Activity Prediction via Few-Shot Learning.
J. Chem. Inf. Model., 2024

Technical report: Improving the properties of molecules generated by LIMO.
CoRR, 2024

MFBind: a Multi-Fidelity Approach for Evaluating Drug Compounds in Practical Generative Modeling.
CoRR, 2024

2023
Target-Free Compound Activity Prediction via Few-Shot Learning.
CoRR, 2023

2022
LIMO: Latent Inceptionism for Targeted Molecule Generation.
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

Drug Design Data Resource, Grand Challenge 4, second of two issues.
J. Comput. Aided Mol. Des., 2020

2019
This issue: Drug Design Data Resource Grand Challenge 4, first of two issues.
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
Overview of the SAMPL6 host-guest binding affinity prediction challenge.
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
Overview adcm43.bhtof the SAMPL5 host-guest challenge: Are we doing better?
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

Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset.
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

Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST.
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

The SAMPL4 host-guest blind prediction challenge: an overview.
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
SuperTarget goes quantitative: update on drug-target interactions.
Nucleic Acids Res., 2012

Blind prediction of host-guest binding affinities: a new SAMPL3 challenge.
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
Thermodynamic and Differential Entropy under a Change of Variables.
Entropy, 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

ConCept: de Novo Design of Synthetic Receptors for Targeted Ligands.
J. Chem. Inf. Model., 2007

2006
Screening Drug-Like Compounds by Docking to Homology Models: A Systematic Study.
J. Chem. Inf. Model., 2006

2005
Virtual Screening of Molecular Databases Using a Support Vector Machine.
J. Chem. Inf. Model., 2005

2004
Comparing Ligand Interactions with Multiple Receptors via Serial Docking.
J. Chem. Inf. Model., 2004

Identification of Symmetries in Molecules and Complexes.
J. Chem. Inf. Model., 2004

2003
ASAP, a systematic annotation package for community analysis of genomes.
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

Tork: Conformational analysis method for molecules and complexes.
J. Comput. Chem., 2003

2002
Accelerated Poisson-Boltzmann calculations for static and dynamic systems.
J. Comput. Chem., 2002

Enhanced docking with the mining minima optimizer: Acceleration and side-chain flexibility.
J. Comput. Chem., 2002

The Binding Database: data management and interface design.
Bioinform., 2002

2001
Ligand-receptor docking with the Mining Minima optimizer.
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
Computing ionization states of proteins with a detailed charge model.
J. Comput. Chem., 1996

1991
The inclusion of electrostatic hydration energies in molecular mechanics calculations.
J. Comput. Aided Mol. Des., 1991


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