Ann E. Cleves

According to our database, Ann E. Cleves authored at least 17 papers between 2008 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2024

Correction: Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design.

Ajay N. Jain, Alexander C. Brueckner, Christine Jorge, Ann E. Cleves, Purnima Khandelwal, Janet Caceres Cortes, Luciano Mueller

J. Comput. Aided Mol. Des., December, 2024

Structure-based pose prediction: Non-cognate docking extended to macrocyclic ligands.

Ann E. Cleves, Himani Tandon, Ajay N. Jain

J. Comput. Aided Mol. Des., December, 2024

From UK-2A to florylpicoxamid: Active learning to identify a mimic of a macrocyclic natural product.

Ann E. Cleves, Ajay N. Jain, David A. Demeter, Zachary A. Buchan, Jeremy Wilmot, Erin N. Hancock

J. Comput. Aided Mol. Des., December, 2024

2023

Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design.

Ajay N. Jain, Alexander C. Brueckner, Christine Jorge, Ann E. Cleves, Purnima Khandelwal, Janet Caceres Cortes, Luciano Mueller

J. Comput. Aided Mol. Des., November, 2023

2021

Synergy and Complementarity between Focused Machine Learning and Physics-Based Simulation in Affinity Prediction.

Ann E. Cleves, Stephen R. Johnson, Ajay N. Jain

J. Chem. Inf. Model., 2021

2020

Structure- and Ligand-Based Virtual Screening on DUD-E+: Performance Dependence on Approximations to the Binding Pocket.

Ann E. Cleves, Ajay N. Jain

J. Chem. Inf. Model., 2020

2019

Complex macrocycle exploration: parallel, heuristic, and constraint-based conformer generation using ForceGen.

Ajay N. Jain, Ann E. Cleves, Qi Gao, Xiao Wang, Yizhou Liu, Edward C. Sherer, Mikhail Y. Reibarkh

J. Comput. Aided Mol. Des., 2019

Electrostatic-field and surface-shape similarity for virtual screening and pose prediction.

Ann E. Cleves, Stephen R. Johnson, Ajay N. Jain

J. Comput. Aided Mol. Des., 2019

2018

Quantitative surface field analysis: learning causal models to predict ligand binding affinity and pose.

Ann E. Cleves, Ajay N. Jain

J. Comput. Aided Mol. Des., 2018

2017

ForceGen 3D structure and conformer generation: from small lead-like molecules to macrocyclic drugs.

Ann E. Cleves, Ajay N. Jain

J. Comput. Aided Mol. Des., 2017

2016

Extrapolative prediction using physically-based QSAR.

Ann E. Cleves, Ajay N. Jain

J. Comput. Aided Mol. Des., 2016

2015

Knowledge-guided docking: accurate prospective prediction of bound configurations of novel ligands using Surflex-Dock.

Ann E. Cleves, Ajay N. Jain

J. Comput. Aided Mol. Des., 2015

Chemical and protein structural basis for biological crosstalk between PPARα and COX enzymes.

Ann E. Cleves, Ajay N. Jain

J. Comput. Aided Mol. Des., 2015

2014

Prediction of Off-Target Drug Effects Through Data Fusion.

Emmanuel R. Yera, Ann E. Cleves, Ajay N. Jain

Proceedings of the Biocomputing 2014: Proceedings of the Pacific Symposium, 2014

2013

A structure-guided approach for protein pocket modeling and affinity prediction.

Rocco Varela, Ann E. Cleves, Russell Spitzer, Ajay N. Jain

J. Comput. Aided Mol. Des., 2013

2012

Does your model weigh the same as a Duck?

Ajay N. Jain, Ann E. Cleves

J. Comput. Aided Mol. Des., 2012

2008

Effects of inductive bias on computational evaluations of ligand-based modeling and on drug discovery.

Ann E. Cleves, Ajay N. Jain

J. Comput. Aided Mol. Des., 2008