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ORCIDAjay N. Jain
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2020 – today
- 2024
[b1]Ajay N. Jain:
PARSEC: A Connectionist Learning Architecture for Parsing Spoken Language. Karlsruhe University, Germany, 2024- [j32]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): 12 (2024) - [j31]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): 19 (2024) - [j30]Ann E. Cleves, Himani Tandon, Ajay N. Jain:
Structure-based pose prediction: Non-cognate docking extended to macrocyclic ligands. J. Comput. Aided Mol. Des. 38(1): 33 (2024) - 2023
- [j29]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): 519-535 (2023) - 2021
- [j28]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): 5948-5966 (2021) - 2020
- [j27]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): 4296-4310 (2020)
2010 – 2019
- 2019
- [j26]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): 531-558 (2019) - [j25]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): 865-886 (2019) - 2018
- [j24]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): 731-757 (2018) - 2017
- [j23]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): 419-439 (2017) - 2016
- [j22]Ann E. Cleves, Ajay N. Jain:
Extrapolative prediction using physically-based QSAR. J. Comput. Aided Mol. Des. 30(2): 127-152 (2016) - 2015
- [j21]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): 101-112 (2015) - [j20]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): 485-509 (2015) - 2014
- [j19]Alexander Steudle, Rocco Varela, Ajay N. Jain:
Surflex-QMOD: physically meaningful QSAR. J. Cheminformatics 6(S-1): 55 (2014) - [c11]Emmanuel R. Yera, Ann E. Cleves, Ajay N. Jain:
Prediction of Off-Target Drug Effects Through Data Fusion. Pacific Symposium on Biocomputing 2014: 160-171 - 2013
- [j18]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): 917-934 (2013) - 2012
- [j17]Ajay N. Jain, Ann E. Cleves:
Does your model weigh the same as a Duck? J. Comput. Aided Mol. Des. 26(1): 57-67 (2012) - [j16]Russell Spitzer, Ajay N. Jain:
Surflex-Dock: Docking benchmarks and real-world application. J. Comput. Aided Mol. Des. 26(6): 687-699 (2012) - 2010
- [j15]Ajay N. Jain:
QMOD: physically meaningful QSAR. J. Comput. Aided Mol. Des. 24(10): 865-878 (2010)
2000 – 2009
- 2009
- [j14]Ajay N. Jain:
Effects of protein conformation in docking: improved pose prediction through protein pocket adaptation. J. Comput. Aided Mol. Des. 23(6): 355-374 (2009) - 2008
- [j13]Ajay N. Jain, Anthony Nicholls:
Recommendations for evaluation of computational methods. J. Comput. Aided Mol. Des. 22(3-4): 133-139 (2008) - [j12]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): 147-159 (2008) - [j11]Ajay N. Jain:
Bias, reporting, and sharing: computational evaluations of docking methods. J. Comput. Aided Mol. Des. 22(3-4): 201-212 (2008) - [j10]Tuan A. Pham, Ajay N. Jain:
Customizing scoring functions for docking. J. Comput. Aided Mol. Des. 22(5): 269-286 (2008) - [j9]James J. Langham, Ajay N. Jain:
Accurate and Interpretable Computational Modeling of Chemical Mutagenicity. J. Chem. Inf. Model. 48(9): 1833-1839 (2008) - 2007
- [j8]Ajay N. Jain:
Surflex-Dock 2.1: Robust performance from ligand energetic modeling, ring flexibility, and knowledge-based search. J. Comput. Aided Mol. Des. 21(5): 281-306 (2007) - 2006
- [j7]Barbara A. Novak, Ajay N. Jain:
Pathway recognition and augmentation by computational analysis of microarray expression data. Bioinform. 22(2): 233-241 (2006) - [j6]Lawrence S. Hon, Ajay N. Jain:
A deterministic motif finding algorithm with application to the human genome. Bioinform. 22(9): 1047-1054 (2006) - 2003
- [c10]Jane Fridlyand, Antoine Snijders, Dan Pinkel, Donna Albertson, Ajay N. Jain:
Statistical issues in the analysis of the array CGH data. CSB 2003: 407-408 - [c9]Taku A. Tokuyasu, Donna Albertson, Dan Pinkel, Ajay N. Jain:
Wavelet Transforms for the Analysis of Microarray Experiments. CSB 2003: 429-430 - 2002
- [j5]Adam B. Olshen, Ajay N. Jain:
Deriving quantitative conclusions from microarray expression data. Bioinform. 18(7): 961-970 (2002) - 2000
- [j4]Ajay N. Jain:
Morphological similarity: A 3D molecular similarity method correlated with protein-ligand recognition. J. Comput. Aided Mol. Des. 14(2): 199-213 (2000)
1990 – 1999
- 1996
- [j3]Ajay N. Jain:
Scoring noncovalent protein-ligand interactions: A continuous differentiable function tuned to compute binding affinities. J. Comput. Aided Mol. Des. 10(5): 427-440 (1996) - 1994
- [j2]Ajay N. Jain, Thomas G. Dietterich, Richard H. Lathrop, David Chapman, Roger E. Critchlow Jr., Barr E. Bauer, Teresa A. Webster, Tomás Lozano-Pérez:
Compass: A shape-based machine learning tool for drug design. J. Comput. Aided Mol. Des. 8(6): 635-652 (1994) - [d2]David Chapman, Ajay N. Jain:
Musk (Version 1). UCI Machine Learning Repository, 1994
- [d1]David Chapman, Ajay N. Jain:
Musk (Version 2). UCI Machine Learning Repository, 1994 - 1993
- [c8]Thomas G. Dietterich, Ajay N. Jain, Richard H. Lathrop, Tomás Lozano-Pérez:
A Comparison of Dynamic Reposing and Tangent Distance for Drug Activity Prediction. NIPS 1993: 216-223 - 1992
- [c7]Ajay N. Jain, Alex Waibel, David S. Touretzky:
PARSEC: a structured connectionist parsing system for spoken language. ICASSP 1992: 205-208 - 1991
- [j1]Ajay N. Jain:
Parsing Complex Sentences with Structured Connectionist Networks. Neural Comput. 3(1): 110-120 (1991) - [c6]Alex Waibel, Ajay N. Jain, Arthur E. McNair, Hiroaki Saito, Alexander G. Hauptmann, Joe Tebelskis:
JANUS: a speech-to-speech translation system using connectionist and symbolic processing strategies. ICASSP 1991: 793-796 - [c5]Alex Waibel, Ajay N. Jain, Arthur E. McNair, Joe Tebelskis, Louise Osterholtz, Hiroaki Saito, Otto Schmidbauer, Tilo Sloboda, Monika Woszczyna:
JANUS: Speech-to-Speech Translation Using Connectionist and Non-Connectionist Techniques. NIPS 1991: 183-190 - [c4]Ajay N. Jain:
Generalization Performance in PARSEC - A Structured Connectionist Parsing Architecture. NIPS 1991: 209-216 - 1990
- [c3]Ajay N. Jain, Alexander H. Waibel:
Robust connectionist parsing of spoken language. ICASSP 1990: 593-596
1980 – 1989
- 1989
- [c2]Ajay N. Jain, Alex Waibel:
A Connectionist Parser Aimed at Spoken Language. IWPT 1989: 221-229 - [c1]Ajay N. Jain, Alex Waibel:
Incremental Parsing by Modular Recurrent Connectionist Networks. NIPS 1989: 364-371
Coauthor Index
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