Jacob Durrant

Assistant Professor

University of Pittsburgh

United States

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Dr. Jacob Durrant is an Assistant Professor at the University of Pittsburgh, United States. His research focuses on molecular docking, small-molecule binding, and structure-based computer-aided drug discovery. Recent articles include studies on allosteric inhibition and novel mutations impacting protein dynamics, as well as developing accessible tools for lead optimization and receptor/ligand interaction characterization.

Articles (13)

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2024

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2024

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2023

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2023

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2023

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2022

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2022

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2022

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2021

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2021

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2021

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2020

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2020

Collaborators (2)

Shaohu Sheng

University of Pittsburgh

UNITED STATES

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Allyson O'Donnell

Assistant Professor

University of Pittsburgh

UNITED STATES

View details

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Jacob Durrant

Research Interests

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Articles (13)

MolModa: accessible and secure molecular docking in a web browser

CENsible: Interpretable Insights into Small-Molecule Binding with Context Explanation Networks

Worth the Weight: Sub-Pocket EXplorer (SubPEx), a Weighted Ensemble Method to Enhance Binding-Pocket Conformational Sampling

Allosteric inhibition of TEM‐1 β lactamase: Microsecond molecular dynamics simulations provide mechanistic insights

Genome mining yields putative disease-associated ROMK variants with distinct defects

Open-Source Browser-Based Tools for Structure-Based Computer-Aided Drug Discovery

Novel mutation in hexokinase 2 confers resistance to 2-deoxyglucose by altering protein dynamics

BINANA 2: Characterizing Receptor/Ligand Interactions in Python and JavaScript

PARP1: Structural insights and pharmacological targets for inhibition

DeepFrag: An Open-Source Browser App for Deep-Learning Lead Optimization

DeepFrag: a deep convolutional neural network for fragment-based lead optimization

LigGrep: a tool for filtering docked poses to improve virtual-screening hit rates

Webina: an open-source library and web app that runs AutoDock Vina entirely in the web browser

Collaborators (2)

Shaohu Sheng

Allyson O'Donnell

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