Ann E. Cleves

Publication Activity (10 Years)

Years Active: 2008-2024
Publications (10 Years): 12

Top Topics

Protein Structural

Shape Similarity

Active Learning

Structural Analysis

Top Venues

J. Comput. Aided Mol. Des.

J. Chem. Inf. Model.

Pacific Symposium on Biocomputing

Publications

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. J. Comput. Aided Mol. Des. 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. J. Comput. Aided Mol. Des. 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. J. Comput. Aided Mol. Des. 37 (11) (2023)
Ann E. Cleves, Stephen R. Johnson, Ajay N. Jain
Synergy and Complementarity between Focused Machine Learning and Physics-Based Simulation in Affinity Prediction. J. Chem. Inf. Model. 61 (12) (2021)
Ann E. Cleves, Ajay N. Jain
Structure- and Ligand-Based Virtual Screening on DUD-E+: Performance Dependence on Approximations to the Binding Pocket. J. Chem. Inf. Model. 60 (9) (2020)
Ann E. Cleves, Stephen R. Johnson, Ajay N. Jain
Electrostatic-field and surface-shape similarity for virtual screening and pose prediction. J. Comput. Aided Mol. Des. 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. J. Comput. Aided Mol. Des. 33 (6) (2019)
Ann E. Cleves, Ajay N. Jain
Quantitative surface field analysis: learning causal models to predict ligand binding affinity and pose. J. Comput. Aided Mol. Des. 32 (7) (2018)
Ann E. Cleves, Ajay N. Jain
ForceGen 3D structure and conformer generation: from small lead-like molecules to macrocyclic drugs. J. Comput. Aided Mol. Des. 31 (5) (2017)
Ann E. Cleves, Ajay N. Jain
Extrapolative prediction using physically-based QSAR. J. Comput. Aided Mol. Des. 30 (2) (2016)
Ann E. Cleves, Ajay N. Jain
Knowledge-guided docking: accurate prospective prediction of bound configurations of novel ligands using Surflex-Dock. J. Comput. Aided Mol. Des. 29 (6) (2015)
Ann E. Cleves, Ajay N. Jain
Chemical and protein structural basis for biological crosstalk between PPARα and COX enzymes. J. Comput. Aided Mol. Des. 29 (2) (2015)
Emmanuel R. Yera, Ann E. Cleves, Ajay N. Jain
Prediction of Off-Target Drug Effects Through Data Fusion. Pacific Symposium on Biocomputing (2014)
Rocco Varela, Ann E. Cleves, Russell Spitzer, Ajay N. Jain
A structure-guided approach for protein pocket modeling and affinity prediction. J. Comput. Aided Mol. Des. 27 (11) (2013)
Ajay N. Jain, Ann E. Cleves
Does your model weigh the same as a Duck? J. Comput. Aided Mol. Des. 26 (1) (2012)
Ann E. Cleves, Ajay N. Jain
Effects of inductive bias on computational evaluations of ligand-based modeling and on drug discovery. J. Comput. Aided Mol. Des. 22 (3-4) (2008)