Ajay N Jain

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 21

Top Topics

Molecular Dynamics Simulations

Machine Learning

Single Molecule

Capillary Electrophoresis

Top Venues

Journal of medicinal chemistry

Journal of computer-aided molecular design

Journal of chemical information and modeling

Journal of natural products

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

Publications

Ann E Cleves, Ajay N Jain, David A Demeter, Zachary A Buchan, Jeremy Wilmot, Erin N Hancock
From UK-2A to florylpicoxamid: Active learning to identify a mimic of a macrocyclic natural product. Journal of computer-aided molecular design 38 (1) (2024)
Ajay N Jain, Alexander C Brueckner, Christine Jorge, Ann E Cleves, Purnima Khandelwal, Janet Caceres Cortes, Luciano Mueller
Correction: Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design. Journal of computer-aided molecular design 38 (1) (2024)
Ann E Cleves, Ajay N Jain, David A Demeter, Zachary A Buchan, Jeremy Wilmot, Erin N Hancock
From UK-2A to florylpicoxamid: Active learning to identify a mimic of a macrocyclic natural product. Journal of computer-aided molecular design 38 (1) (2024)
Ajay N Jain, Alexander C Brueckner, Christine Jorge, Ann E Cleves, Purnima Khandelwal, Janet Caceres Cortes, Luciano Mueller
Correction: Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design. Journal of computer-aided molecular design 38 (1) (2024)
Ajay N Jain, Alexander C Brueckner, Christine Jorge, Ann E Cleves, Purnima Khandelwal, Janet Caceres Cortes, Luciano Mueller
Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design. Journal of computer-aided molecular design (2023)
Ajay N Jain, Alexander C Brueckner, Ann E Cleves, Mikhail Y Reibarkh, Edward C Sherer
A Distributional Model of Bound Ligand Conformational Strain: From Small Molecules up to Large Peptidic Macrocycles. Journal of medicinal chemistry 66 (3) (2023)
Emily B Crull, Ajay N Jain, Paul C D Hawkins, Ann E Cleves, Edmund I Graziani, Robert Thomas Williamson
Unmasking the True Identity of Rapamycin's Minor Conformer. Journal of natural products (2023)
Ajay N Jain, Alexander C Brueckner, Ann E Cleves, Mikhail Y Reibarkh, Edward C Sherer
A Distributional Model of Bound Ligand Conformational Strain: From Small Molecules up to Large Peptidic Macrocycles. Journal of medicinal chemistry 66 (3) (2023)
Ajay N Jain, Alexander C Brueckner, Ann E Cleves, Mikhail Y Reibarkh, Edward C Sherer
A Distributional Model of Bound Ligand Conformational Strain: From Small Molecules up to Large Peptidic Macrocycles. Journal of medicinal chemistry 66 (3) (2023)
Ajay N Jain, Alexander C Brueckner, Ann E Cleves, Mikhail Y Reibarkh, Edward C Sherer
A Distributional Model of Bound Ligand Conformational Strain: From Small Molecules up to Large Peptidic Macrocycles. Journal of medicinal chemistry (2023)
Ajay N Jain, Alexander C Brueckner, Ann E Cleves, Mikhail Y Reibarkh, Edward C Sherer
A Distributional Model of Bound Ligand Conformational Strain: From Small Molecules up to Large Peptidic Macrocycles. Journal of medicinal chemistry 66 (3) (2023)
Ajay N Jain, Alexander C Brueckner, Ann E Cleves, Mikhail Y Reibarkh, Edward C Sherer
A Distributional Model of Bound Ligand Conformational Strain: From Small Molecules up to Large Peptidic Macrocycles. Journal of medicinal chemistry 66 (3) (2023)
Qi Gao, Ann E Cleves, Xiao Wang, Yizhou Liu, Sean Bowen, Robert Thomas Williamson, Ajay N Jain, Edward C Sherer, Mikhail Y Reibarkh
Solution cis -Proline Conformation of IPCs Inhibitor Aureobasidin A Elucidated via NMR-Based Conformational Analysis. Journal of natural products 85 (6) (2022)
Ann E Cleves, Stephen R Johnson, Ajay N Jain
Synergy and Complementarity between Focused Machine Learning and Physics-Based Simulation in Affinity Prediction. Journal of chemical information and modeling (2021)
Alexander C Brueckner, Qiaolin Deng, Ann E Cleves, Charles A Lesburg, Juan C Alvarez, Mikhail Y Reibarkh, Edward C Sherer, Ajay N Jain
Conformational Strain of Macrocyclic Peptides in Ligand-Receptor Complexes Based on Advanced Refinement of Bound-State Conformers. Journal of medicinal chemistry 64 (6) (2021)
Ann E Cleves, Ajay N Jain
Structure- and Ligand-Based Virtual Screening on DUD-E+: Performance Dependence on Approximations to the Binding Pocket. Journal of chemical information and modeling 60 (9) (2020)
Ajay N Jain, Ann E Cleves, Alexander C Brueckner, Charles A Lesburg, Qiaolin Deng, Edward C Sherer, Mikhail Y Reibarkh
XGen: Real-Space Fitting of Complex Ligand Conformational Ensembles to X-ray Electron Density Maps. Journal of medicinal chemistry 63 (18) (2020)
Colin N Kelly, Chad E Townsend, Ajay N Jain, Matthew R Naylor, Cameron R Pye, Joshua Schwochert, R Scott Lokey
Geometrically Diverse Lariat Peptide Scaffolds Reveal an Untapped Chemical Space of High Membrane Permeability. Journal of the American Chemical Society 143 (2) (2020)
Ann E Cleves, Stephen R Johnson, Ajay N Jain
Electrostatic-field and surface-shape similarity for virtual screening and pose prediction. Journal of computer-aided molecular design 33 (10) (2019)
Ajay N Jain, Ann E Cleves, Qi Gao, Xiao Wang, Yizhou Liu, Edward C Sherer, Mikhail Y Reibarkh
Complex macrocycle exploration: parallel, heuristic, and constraint-based conformer generation using ForceGen. Journal of computer-aided molecular design 33 (6) (2019)
Ann E Cleves, Ajay N Jain
Quantitative surface field analysis: learning causal models to predict ligand binding affinity and pose. Journal of computer-aided molecular design 32 (7) (2018)