Ann E. Cleves - RankMe

18 papers Misc 1Journal 17

Year	Rank	Type	Title / Venue / Authors
2024	J	`jnl`	Correction: Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design. J. Comput. Aided Mol. Des. Ajay N. Jain, Alexander C. Brueckner, Christine Jorge, Ann E. Cleves, Purnima Khandelwal, Janet Caceres Cortes, Luciano Mueller
2024	J	`jnl`	Deep-Learning Based Docking Methods: Fair Comparisons to Conventional Docking Workflows. CoRR Ajay N. Jain, Ann E. Cleves, W. Patrick Walters
2024	J	`jnl`	From UK-2A to florylpicoxamid: Active learning to identify a mimic of a macrocyclic natural product. J. Comput. Aided Mol. Des. Ann E. Cleves, Ajay N. Jain, David A. Demeter, Zachary A. Buchan, Jeremy Wilmot, Erin N. Hancock
2024	J	`jnl`	Structure-based pose prediction: Non-cognate docking extended to macrocyclic ligands. J. Comput. Aided Mol. Des. Ann E. Cleves, Himani Tandon, Ajay N. Jain
2023	J	`jnl`	Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design. J. Comput. Aided Mol. Des. Ajay N. Jain, Alexander C. Brueckner, Christine Jorge, Ann E. Cleves, Purnima Khandelwal, Janet Caceres Cortes, Luciano Mueller
2021	J	`jnl`	Synergy and Complementarity between Focused Machine Learning and Physics-Based Simulation in Affinity Prediction. J. Chem. Inf. Model. Ann E. Cleves, Stephen R. Johnson, Ajay N. Jain
2020	J	`jnl`	Structure- and Ligand-Based Virtual Screening on DUD-E+: Performance Dependence on Approximations to the Binding Pocket. J. Chem. Inf. Model. Ann E. Cleves, Ajay N. Jain
2019	J	`jnl`	Complex macrocycle exploration: parallel, heuristic, and constraint-based conformer generation using ForceGen. J. Comput. Aided Mol. Des. Ajay N. Jain, Ann E. Cleves, Qi Gao, Xiao Wang, Yizhou Liu, Edward C. Sherer, Mikhail Y. Reibarkh
2019	J	`jnl`	Electrostatic-field and surface-shape similarity for virtual screening and pose prediction. J. Comput. Aided Mol. Des. Ann E. Cleves, Stephen R. Johnson, Ajay N. Jain
2018	J	`jnl`	Quantitative surface field analysis: learning causal models to predict ligand binding affinity and pose. J. Comput. Aided Mol. Des. Ann E. Cleves, Ajay N. Jain
2017	J	`jnl`	ForceGen 3D structure and conformer generation: from small lead-like molecules to macrocyclic drugs. J. Comput. Aided Mol. Des. Ann E. Cleves, Ajay N. Jain
2016	J	`jnl`	Extrapolative prediction using physically-based QSAR. J. Comput. Aided Mol. Des. Ann E. Cleves, Ajay N. Jain
2015	J	`jnl`	Chemical and protein structural basis for biological crosstalk between PPARα and COX enzymes. J. Comput. Aided Mol. Des. Ann E. Cleves, Ajay N. Jain
2015	J	`jnl`	Knowledge-guided docking: accurate prospective prediction of bound configurations of novel ligands using Surflex-Dock. J. Comput. Aided Mol. Des. Ann E. Cleves, Ajay N. Jain
2014	Misc	`conf`	Prediction of Off-Target Drug Effects Through Data Fusion. Pacific Symposium on Biocomputing Emmanuel R. Yera, Ann E. Cleves, Ajay N. Jain
2013	J	`jnl`	A structure-guided approach for protein pocket modeling and affinity prediction. J. Comput. Aided Mol. Des. Rocco Varela, Ann E. Cleves, Russell Spitzer, Ajay N. Jain
2012	J	`jnl`	Does your model weigh the same as a Duck? J. Comput. Aided Mol. Des. Ajay N. Jain, Ann E. Cleves
2008	J	`jnl`	Effects of inductive bias on computational evaluations of ligand-based modeling and on drug discovery. J. Comput. Aided Mol. Des. Ann E. Cleves, Ajay N. Jain