David J Huggins

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 27

Top Topics

Acute Myeloid Leukemia

Molecular Dynamics Simulations

Top Venues

Journal of chemical information and modeling

ACS medicinal chemistry letters

bioRxiv : the preprint server for biology

Journal of chemical theory and computation

This page only lists publications with an associated author ORCID identifier.

Publications

Emely V Zeledon, Leigh A Baxt, Tanweer A Khan, Mayako Michino, Michael Miller, David J Huggins, Caroline S Jiang, Leslie B Vosshall, Laura B Duvall
Next Generation Neuropeptide Y Receptor Small Molecule Agonists Inhibit Mosquito Biting Behavior. bioRxiv : the preprint server for biology (2024)
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
Addition to "Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation". Journal of chemical information and modeling 64 (3) (2024)
Emely V Zeledon, Leigh A Baxt, Tanweer A Khan, Mayako Michino, Michael Miller, David J Huggins, Caroline S Jiang, Leslie B Vosshall, Laura B Duvall
Next Generation Neuropeptide Y Receptor Small Molecule Agonists Inhibit Mosquito Biting Behavior. bioRxiv : the preprint server for biology (2024)
Emely V Zeledon, Leigh A Baxt, Tanweer A Khan, Mayako Michino, Michael Miller, David J Huggins, Caroline S Jiang, Leslie B Vosshall, Laura B Duvall
Next Generation Neuropeptide Y Receptor Small Molecule Agonists Inhibit Mosquito Biting Behavior. bioRxiv : the preprint server for biology (2024)
Mayako Michino, Tanweer A Khan, Michael W Miller, Yoshiyuki Fukase, Jeremie Vendome, Carolina Adura, J Fraser Glickman, Yiman Liu, Liling Wan, C David Allis, Andrew W Stamford, Peter T Meinke, Louis M Renzetti, Stacia Kargman, Nigel J Liverton, David J Huggins
Lead Optimization of Small Molecule ENL YEATS Inhibitors to Enable In Vivo Studies: Discovery of TDI-11055. ACS medicinal chemistry letters 15 (4) (2024)
Mayako Michino, Tanweer A Khan, Michael W Miller, Yoshiyuki Fukase, Jeremie Vendome, Carolina Adura, J Fraser Glickman, Yiman Liu, Liling Wan, C David Allis, Andrew W Stamford, Peter T Meinke, Louis M Renzetti, Stacia Kargman, Nigel J Liverton, David J Huggins
Lead Optimization of Small Molecule ENL YEATS Inhibitors to Enable In Vivo Studies: Discovery of TDI-11055. ACS medicinal chemistry letters 15 (4) (2024)
Mayako Michino, Tanweer A Khan, Michael W Miller, Yoshiyuki Fukase, Jeremie Vendome, Carolina Adura, J Fraser Glickman, Yiman Liu, Liling Wan, C David Allis, Andrew W Stamford, Peter T Meinke, Louis M Renzetti, Stacia Kargman, Nigel J Liverton, David J Huggins
Lead Optimization of Small Molecule ENL YEATS Inhibitors to Enable In Vivo Studies: Discovery of TDI-11055. ACS medicinal chemistry letters 15 (4) (2024)
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
Addition to "Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation". Journal of chemical information and modeling (2024)
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
Addition to "Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation". Journal of chemical information and modeling 64 (3) (2024)
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
Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations. Journal of chemical information and modeling (2023)
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
Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation. Journal of chemical information and modeling (2023)
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
Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations. Journal of chemical information and modeling 63 (10) (2023)
Mayako Michino, Alexandre Beautrait, Nicholas A Boyles, Aparna Nadupalli, Alexey Dementiev, Shan Sun, John Ginn, Leigh Baxt, Robert Suto, Ruslana Bryk, Steven V Jerome, David J Huggins, Jeremie Vendome
Shape-Based Virtual Screening of a Billion-Compound Library Identifies Mycobacterial Lipoamide Dehydrogenase Inhibitors. ACS bio & med chem Au 3 (6) (2023)
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
Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations. Journal of chemical information and modeling 63 (10) (2023)
David J Huggins
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 18 (4) (2022)
Yiman Liu, Qinglan Li, Fatemeh Alikarami, Declan R Barrett, Leila Mahdavi, Hangpeng Li, Sylvia Tang, Tanweer A Khan, Mayako Michino, Connor M Hill, Lele Song, Lu Yang, Yuanyuan Li, Sheela Pangeni Pokharel, Andrew W Stamford, Nigel Liverton, Louis M Renzetti, Simon J Taylor, Gillian F Watt, Tammy Ladduwahetty, Stacia Kargman, Peter T Meinke, Michael A Foley, Junwei Shi, Haitao Li, Martin P Carroll, Chun-Wei David Chen, Alessandro Gardini, Ivan P Maillard, David J Huggins, Kathrin Maria Bernt, Liling Wan
Small-Molecule Inhibition of the Acyl-Lysine Reader ENL as a Strategy against Acute Myeloid Leukemia. Cancer discovery 12 (11) (2022)
Michael Miller, Thomas Rossetti, Jacob Ferreira, Lubna Ghanem, Melanie Balbach, Navpreet Kaur, Lonny R Levin, Jochen Buck, Maria Kehr, Sandrine Coquille, Joop van den Heuvel, Clemens Steegborn, Makoto Fushimi, Efrat Finkin-Groner, Robert W Myers, Stacia Kargman, Nigel J Liverton, David J Huggins, Peter T Meinke
Design, Synthesis, and Pharmacological Evaluation of Second-Generation Soluble Adenylyl Cyclase (sAC, ADCY10) Inhibitors with Slow Dissociation Rates. Journal of medicinal chemistry 65 (22) (2022)
Makoto Fushimi, Hannes Buck, Melanie Balbach, Anna Gorovyy, Jacob Ferreira, Thomas Rossetti, Navpreet Kaur, Lonny R Levin, Jochen Buck, Jonathan Quast, Joop van den Heuvel, Clemens Steegborn, Efrat Finkin-Groner, Stacia Kargman, Mayako Michino, Michael A Foley, Michael Miller, Nigel J Liverton, David J Huggins, Peter T Meinke
Discovery of TDI-10229: A Potent and Orally Bioavailable Inhibitor of Soluble Adenylyl Cyclase (sAC, ADCY10). ACS medicinal chemistry letters 12 (8) (2021)
Igor Maksimovic, Efrat Finkin-Groner, Yoshiyuki Fukase, Qingfei Zheng, Shan Sun, Mayako Michino, David J Huggins, Robert W Myers, Yael David
Deglycase-activity oriented screening to identify DJ-1 inhibitors. RSC medicinal chemistry 12 (7) (2021)
John Ginn, Xiuju Jiang, Shan Sun, Mayako Michino, David J Huggins, Zodwa Mbambo, Robert Jansen, Kyu Y Rhee, Nancy Arango, Christopher D Lima, Nigel Liverton, Toshihiro Imaeda, Rei Okamoto, Takanobu Kuroita, Kazuyoshi Aso, Andrew Stamford, Michael Foley, Peter T Meinke, Carl Nathan, Ruslana Bryk
Whole Cell Active Inhibitors of Mycobacterial Lipoamide Dehydrogenase Afford Selectivity over the Human Enzyme through Tight Binding Interactions. ACS infectious diseases 7 (2) (2021)
Alexander D Wade, David J Huggins
Identification of Optimal Ligand Growth Vectors Using an Alchemical Free-Energy Method. Journal of chemical information and modeling 60 (11) (2020)
Alexander D Wade, Andrea Rizzi, Yuanqing Wang, David J Huggins
Computational Fluorine Scanning Using Free-Energy Perturbation. Journal of chemical information and modeling 59 (6) (2019)
Alexander D Wade, David J Huggins
Optimization of Protein-Ligand Electrostatic Interactions Using an Alchemical Free-Energy Method. Journal of chemical theory and computation 15 (11) (2019)
Benedict W J Irwin, Sinisa Vukovic, Michael C Payne, David J Huggins
Large-Scale Study of Hydration Environments through Hydration Sites. The journal of physical chemistry. B 123 (19) (2019)
Alexander D Wade, Lee-Ping Wang, David J Huggins
Assimilating Radial Distribution Functions To Build Water Models with Improved Structural Properties. Journal of chemical information and modeling 58 (9) (2018)
Benedict W J Irwin, David J Huggins
Estimating Atomic Contributions to Hydration and Binding Using Free Energy Perturbation. Journal of chemical theory and computation 14 (6) (2018)
Daniel J Cole, Matej Janecek, Jamie E Stokes, Maxim Rossmann, John C Faver, Grahame J McKenzie, Ashok R Venkitaraman, Marko Hyvönen, David R Spring, David J Huggins, William L Jorgensen
Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction. Chemical communications (Cambridge, England) 53 (67) (2018)