Jacob D. Durrant

University of Pittsburgh — United States

Computer Science · Physical Sciences

37h-index6.0kcitations111works3.92yr avg
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Research Topics

Computational Drug Discovery Methods(52), Protein Structure and Dynamics(37), RNA and protein synthesis mechanisms(15), Machine Learning in Materials Science(10), Trypanosoma species research and implications(9)

Publications111 total

DeepFrag2: Domain-Specific Machine Learning Models for Fragment-Based Lead Optimization
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
DeepFrag2: Domain-Specific Machine Learning Models for Fragment-Based Lead Optimization
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
Precision fragment addition: domain-specific DeepFrag2 models for smarter lead optimization
Digital Discovery·2026Open Access
durrantlab/metalflare: v2025.5.29
Open MIND·2025Open Access
Teaching old docks new tricks with machine learning enhanced ensemble docking
Scientific Reports·2024· 3 citedOpen Access
CENsible: Interpretable Insights into Small-Molecule Binding with Context Explanation Networks
Journal of Chemical Information and Modeling·2024· 4 citedOpen Access
The chaperone PrsA2 regulates the secretion, stability, and folding of listeriolysin O during <i>Listeria monocytogenes</i> infection
mBio·2024· 8 citedOpen Access
MolModa: accessible and secure molecular docking in a web browser
Nucleic Acids Research·2024· 19 citedOpen Access
Functional convergence in gastric lysozymes of foregut-fermenting rodents, ruminants, and primates is not attributed to convergent molecular evolution
Comparative Biochemistry and Physiology Part B Biochemistry and Molecular Biology·2024· 1 cited
From byte to bench to bedside: molecular dynamics simulations and drug discovery
BMC Biology·2023· 44 citedOpen Access
Genome mining yields putative disease-associated ROMK variants with distinct defects
PLoS Genetics·2023· 4 citedOpen Access
CENsible: Interpretable Insights into Small-Molecule Binding with Context Explanation Networks
2023· 1 citedOpen Access
Worth the Weight: Sub-Pocket EXplorer (SubPEx), a Weighted Ensemble Method to Enhance Binding-Pocket Conformational Sampling
Journal of Chemical Theory and Computation·2023· 10 citedOpen Access
Changing course: Glucose starvation drives nuclear accumulation of Hexokinase 2 in S. cerevisiae
PLoS Genetics·2023· 11 citedOpen Access
Worth the weight: Sub-Pocket EXplorer (SubPEx), a weighted-ensemble method to enhance binding-pocket conformational sampling
2023· 1 citedOpen Access
Computational and experimental analyses of alanine racemase suggest new avenues for developing allosteric small‐molecule antibiotics
Drug Development Research·2023· 2 citedOpen Access
Allosteric inhibition of <scp>TEM</scp>‐1 β lactamase: Microsecond molecular dynamics simulations provide mechanistic insights
Protein Science·2023· 5 citedOpen Access
Ensemble optimizer: Interpretable scoring functions for virtual screening
Biophysical Journal·2023Open Access
Hexokinase 2 localizes to the nucleus in response to glucose limitation but does not regulate gene expression
2022Open Access
Prot2Prot: a deep learning model for rapid, photorealistic macromolecular visualization
Journal of Computer-Aided Molecular Design·2022· 5 citedOpen Access
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Frequent Co-authors

J. Andrew McCammon(22), Rommie E. Amaro(16), Lane Votapka(3), César Augusto F. de Oliveira(3), Jacob O. Spiegel(3), Kevin C. Cassidy(3), Harrison Green(3), Victoria A. Feher(2), Adam T. Van Wart(2), Yuri Kochnev(2), Pek U. Ieong(2), Abigail C. Dommer(2), Patrick J. Ropp(2), Jesse C. Kaminsky(2), Michael D. Urbaniak(2), Michael A. J. Ferguson(2), Rong Cao(2), Eric Oldfield(2), Henrik Keränen(2), Aaron J. Friedman(2)