Jacob D Durrant

17PUBLICATIONS
18CO-AUTHORS
Chemical engineering designCheminformatics and quantitative structure-activity relationshipsBiomolecular modelling and designClinical nutritionMicrobial ecology
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Publications (17)

|Feb 27, 2026
Precision fragment addition: domain-specific DeepFrag2 models for smarter lead optimization.

César R García-Jacas, Harrison Green, Shayne D Wierbowski

|Jun 07, 2024
CENsible: Interpretable Insights into Small-Molecule Binding with Context Explanation Networks.

Roshni Bhatt, David Ryan Koes, Jacob D Durrant

|May 23, 2024
MolModa: accessible and secure molecular docking in a web browser.

Yuri Kochnev, Mayar Ahmed, Alex M Maldonado

|Nov 13, 2023
Genome mining yields putative disease-associated ROMK variants with distinct defects.

Nga H Nguyen, Srikant Sarangi, Erin M McChesney

|Aug 16, 2023
Worth the Weight: Sub-Pocket EXplorer (SubPEx), a Weighted Ensemble Method to Enhance Binding-Pocket Conformational Sampling.

Erich Hellemann, Jacob D Durrant

|Mar 12, 2023
Allosteric inhibition of TEM-1 β lactamase: Microsecond molecular dynamics simulations provide mechanistic insights.

Erich Hellemann, Amrita Nallathambi, Jacob D Durrant

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Frequent Collaborators

1 joint publications

Yogindra Raghav

1 joint publications

Alexander Chang

1 joint publications

Harrison Green

1 joint publications

Erich Hellemann