Huggins, David

Publications

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selected publications

Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations. Journal of chemical information and modeling. 2023 Academic Article GET IT
Times cited: 2
Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation. Journal of chemical information and modeling. 2023 Academic Article GET IT
On-demand male contraception via acute inhibition of soluble adenylyl cyclase. Nature communications. 2023 Academic Article GET IT
Times cited: 5
Design, Synthesis, and Pharmacological Evaluation of Second-Generation Soluble Adenylyl Cyclase (sAC, ADCY10) Inhibitors with Slow Dissociation Rates. Journal of medicinal chemistry. 2022 Academic Article GET IT
Times cited: 4
Small-Molecule Inhibition of the Acyl-Lysine Reader ENL as a Strategy against Acute Myeloid Leukemia. Cancer discovery. 2022 Academic Article GET IT
Times cited: 7
Assessing the effect of forcefield parameter sets on the accuracy of relative binding free energy calculations. Frontiers in molecular biosciences. 2022 Academic Article GET IT
Times cited: 2585
Development of an improved inhibitor of Lats kinases to promote regeneration of mammalian organs. Proceedings of the National Academy of Sciences of the United States of America. 2022 Academic Article GET IT
Times cited: 1
Comparing the Performance of Different AMBER Protein Forcefields, Partial Charge Assignments, and Water Models for Absolute Binding Free Energy Calculations. Journal of chemical theory and computation. 2022 Academic Article GET IT
Times cited: 11
A Chemical Strategy toward Novel Brain-Penetrant EZH2 Inhibitors. ACS medicinal chemistry letters. 2022 Academic Article GET IT
Times cited: 31
Discovery of TDI-10229: A Potent and Orally Bioavailable Inhibitor of Soluble Adenylyl Cyclase (sAC, ADCY10). ACS medicinal chemistry letters. 2021 Academic Article GET IT
Times cited: 8
Deglycase-activity oriented screening to identify DJ-1 inhibitors. RSC medicinal chemistry. 2021 Academic Article GET IT
Times cited: 7
Small-molecule inhibition of Lats kinases may promote Yap-dependent proliferation in postmitotic mammalian tissues. Nature communications. 2021 Academic Article GET IT
Times cited: 36
A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death. Cell chemical biology. 2021 Academic Article GET IT
Times cited: 17
Whole Cell Active Inhibitors of Mycobacterial Lipoamide Dehydrogenase Afford Selectivity over the Human Enzyme through Tight Binding Interactions. ACS infectious diseases. 2021 Academic Article GET IT
Identification of Optimal Ligand Growth Vectors Using an Alchemical Free-Energy Method. Journal of chemical information and modeling. 2020 Academic Article GET IT
Times cited: 2
Structural analysis of experimental drugs binding to the SARS-CoV-2 target TMPRSS2. Journal of molecular graphics & modelling. 2020 Academic Article GET IT
Times cited: 23
Optimization of lead compounds into on-demand, nonhormonal contraceptives: leveraging a public-private drug discovery institute collaboration†. Biology of reproduction. 2020 Academic Article GET IT
Times cited: 13
Development of a Novel Cell-Permeable Protein-Protein Interaction Inhibitor for the Polo-box Domain of Polo-like Kinase 1. ACS omega. 2019 Academic Article GET IT
Times cited: 504
A cryptic hydrophobic pocket in the polo-box domain of the polo-like kinase PLK1 regulates substrate recognition and mitotic chromosome segregation. Scientific reports. 2019 Academic Article GET IT
Times cited: 13
Optimization of Protein-Ligand Electrostatic Interactions Using an Alchemical Free-Energy Method. Journal of chemical theory and computation. 2019 Academic Article GET IT
Times cited: 7
International Union of Basic and Clinical Pharmacology. CVII. Structure and Pharmacology of the Apelin Receptor with a Recommendation that Elabela/Toddler Is a Second Endogenous Peptide Ligand. Pharmacological reviews. 2019 Review GET IT
Times cited: 56
Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells. Bioorganic & medicinal chemistry letters. 2019 Academic Article GET IT
Times cited: 31
Computational Fluorine Scanning Using Free-Energy Perturbation. Journal of chemical information and modeling. 2019 Academic Article GET IT
Times cited: 14
Large-Scale Study of Hydration Environments through Hydration Sites. The journal of physical chemistry. B. 2019 Academic Article GET IT
Times cited: 6
Assimilating Radial Distribution Functions To Build Water Models with Improved Structural Properties. Journal of chemical information and modeling. 2018 Academic Article GET IT
Times cited: 19
Estimating Atomic Contributions to Hydration and Binding Using Free Energy Perturbation. Journal of chemical theory and computation. 2018 Academic Article GET IT
Times cited: 15
Quantitative metrics for drug-target ligandability. Drug discovery today. 2018 Review GET IT
Times cited: 30
Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction. Chemical communications (Cambridge, England). 2017 Academic Article GET IT
Times cited: 14
Modulating Protein-Protein Interactions of the Mitotic Polo-like Kinases to Target Mutant KRAS. Cell chemical biology. 2017 Academic Article GET IT
Times cited: 21
On the accuracy of one- and two-particle solvation entropies. The Journal of chemical physics. 2017 Academic Article GET IT
Times cited: 2
Studying the role of cooperative hydration in stabilizing folded protein states. Journal of structural biology. 2016 Academic Article GET IT
Times cited: 11
Exploring the role of water in molecular recognition: predicting protein ligandability using a combinatorial search of surface hydration sites. Journal of physics. Condensed matter : an Institute of Physics journal. 2016 Academic Article GET IT
Times cited: 26
Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2. Scientific reports. 2016 Academic Article GET IT
Times cited: 50
Overcoming Chemical, Biological, and Computational Challenges in the Development of Inhibitors Targeting Protein-Protein Interactions. Chemistry & biology. 2015 Review GET IT
Times cited: 111
Quantifying the entropy of binding for water molecules in protein cavities by computing correlations. Biophysical journal. 2015 Academic Article GET IT
Times cited: 56
Estimating Translational and Orientational Entropies Using the k-Nearest Neighbors Algorithm. Journal of chemical theory and computation. 2014 Academic Article GET IT
Times cited: 33
PARP1-dependent recruitment of KDM4D histone demethylase to DNA damage sites promotes double-strand break repair. Proceedings of the National Academy of Sciences of the United States of America. 2014 Academic Article GET IT
Times cited: 97
Comparing distance metrics for rotation using the k-nearest neighbors algorithm for entropy estimation. Journal of computational chemistry. 2013 Academic Article GET IT
Times cited: 24
Combining solvent thermodynamic profiles with functionality maps of the Hsp90 binding site to predict the displacement of water molecules. Journal of chemical information and modeling. 2013 Academic Article GET IT
Times cited: 36
Assessing the accuracy of inhomogeneous fluid solvation theory in predicting hydration free energies of simple solutes. The journal of physical chemistry. B. 2013 Academic Article GET IT
Times cited: 36
Application of inhomogeneous fluid solvation theory to model the distribution and thermodynamics of water molecules around biomolecules. Physical chemistry chemical physics : PCCP. 2012 Academic Article GET IT
Times cited: 27
Design, synthesis, and biological and structural evaluations of novel HIV-1 protease inhibitors to combat drug resistance. Journal of medicinal chemistry. 2012 Academic Article GET IT
Times cited: 40
Benchmarking the thermodynamic analysis of water molecules around a model beta sheet. Journal of computational chemistry. 2012 Academic Article GET IT
Times cited: 22
Correlations in liquid water for the TIP3P-Ewald, TIP4P-2005, TIP5P-Ewald, and SWM4-NDP models. The Journal of chemical physics. 2012 Academic Article GET IT
Times cited: 46
Rational approaches to improving selectivity in drug design. Journal of medicinal chemistry. 2012 Review GET IT
Times cited: 209
Thermodynamic Properties of Water Molecules at a Protein-Protein Interaction Surface. Journal of chemical theory and computation. 2011 Academic Article GET IT
Times cited: 42
Systematic placement of structural water molecules for improved scoring of protein-ligand interactions. Protein engineering, design & selection : PEDS. 2011 Academic Article GET IT
Times cited: 38
Rational methods for the selection of diverse screening compounds. ACS chemical biology. 2011 Review GET IT
Times cited: 82
Computational analysis of phosphopeptide binding to the polo-box domain of the mitotic kinase PLK1 using molecular dynamics simulation. PLoS computational biology. 2010 Academic Article GET IT
Times cited: 26
Evaluation of an inverse molecular design algorithm in a model binding site. Proteins. 2009 Academic Article GET IT
Times cited: 7
Characterization and tissue-specific expression of two lepidopteran farnesyl diphosphate synthase homologs: implications for the biosynthesis of ethyl-substituted juvenile hormones. Proteins. 2006 Academic Article GET IT
Times cited: 53
Kanamycin reveals the role played by glutamate receptors in shaping plant resource allocation. The Plant journal : for cell and molecular biology. 2005 Academic Article GET IT
Times cited: 28
The function of the amino terminal domain in NMDA receptor modulation. Journal of molecular graphics & modelling. 2005 Academic Article GET IT
Times cited: 40
A role for glycine in the gating of plant NMDA-like receptors. The Plant journal : for cell and molecular biology. 2003 Academic Article GET IT
Times cited: 92

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Background

education and training

D.Phil., Oxford University (United Kingdom) 2005
M.Sc., Oxford University (United Kingdom) 2002

Contact

full name

David Huggins

VIVO Weill Cornell Medical College

David Huggins Assistant Professor of Computational Biomedicine Research in Physiology and Biophysics

Publications

selected publications

Background

education and training

Contact

full name