Ajay N. Jain
Orcid: 0000-0003-4641-8501
According to our database1,
Ajay N. Jain
authored at least 47 papers
between 1989 and 2024.
Collaborative distances:
Collaborative distances:
Timeline
1990
1995
2000
2005
2010
2015
2020
0
1
2
3
4
5
6
4
1
1
1
2
1
1
1
2
1
1
2
1
1
5
1
2
1
1
1
1
1
1
2
1
1
3
1
2
2
1
Legend:
Book In proceedings Article PhD thesis Dataset OtherLinks
On csauthors.net:
Bibliography
2024
Correction: Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design.
J. Comput. Aided Mol. Des., December, 2024
Structure-based pose prediction: Non-cognate docking extended to macrocyclic ligands.
J. Comput. Aided Mol. Des., December, 2024
From UK-2A to florylpicoxamid: Active learning to identify a mimic of a macrocyclic natural product.
J. Comput. Aided Mol. Des., December, 2024
PhD thesis, 2024
Deep-Learning Based Docking Methods: Fair Comparisons to Conventional Docking Workflows.
CoRR, 2024
2023
Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design.
J. Comput. Aided Mol. Des., November, 2023
2021
Synergy and Complementarity between Focused Machine Learning and Physics-Based Simulation in Affinity Prediction.
J. Chem. Inf. Model., 2021
2020
Structure- and Ligand-Based Virtual Screening on DUD-E+: Performance Dependence on Approximations to the Binding Pocket.
J. Chem. Inf. Model., 2020
2019
Complex macrocycle exploration: parallel, heuristic, and constraint-based conformer generation using ForceGen.
J. Comput. Aided Mol. Des., 2019
Electrostatic-field and surface-shape similarity for virtual screening and pose prediction.
J. Comput. Aided Mol. Des., 2019
2018
Quantitative surface field analysis: learning causal models to predict ligand binding affinity and pose.
J. Comput. Aided Mol. Des., 2018
2017
ForceGen 3D structure and conformer generation: from small lead-like molecules to macrocyclic drugs.
J. Comput. Aided Mol. Des., 2017
2016
J. Comput. Aided Mol. Des., 2016
2015
Knowledge-guided docking: accurate prospective prediction of bound configurations of novel ligands using Surflex-Dock.
J. Comput. Aided Mol. Des., 2015
Chemical and protein structural basis for biological crosstalk between PPARα and COX enzymes.
J. Comput. Aided Mol. Des., 2015
2014
Proceedings of the Biocomputing 2014: Proceedings of the Pacific Symposium, 2014
2013
J. Comput. Aided Mol. Des., 2013
2012
J. Comput. Aided Mol. Des., 2012
2010
2009
Effects of protein conformation in docking: improved pose prediction through protein pocket adaptation.
J. Comput. Aided Mol. Des., 2009
2008
J. Chem. Inf. Model., 2008
J. Comput. Aided Mol. Des., 2008
J. Comput. Aided Mol. Des., 2008
Effects of inductive bias on computational evaluations of ligand-based modeling and on drug discovery.
J. Comput. Aided Mol. Des., 2008
2007
Surflex-Dock 2.1: Robust performance from ligand energetic modeling, ring flexibility, and knowledge-based search.
J. Comput. Aided Mol. Des., 2007
2006
Pathway recognition and augmentation by computational analysis of microarray expression data.
Bioinform., 2006
Bioinform., 2006
2003
Proceedings of the 2nd IEEE Computer Society Bioinformatics Conference, 2003
Proceedings of the 2nd IEEE Computer Society Bioinformatics Conference, 2003
2002
2000
Morphological similarity: A 3D molecular similarity method correlated with protein-ligand recognition.
J. Comput. Aided Mol. Des., 2000
1996
Scoring noncovalent protein-ligand interactions: A continuous differentiable function tuned to compute binding affinities.
J. Comput. Aided Mol. Des., 1996
1994
J. Comput. Aided Mol. Des., 1994
1993
Proceedings of the Advances in Neural Information Processing Systems 6, 1993
1992
Proceedings of the 1992 IEEE International Conference on Acoustics, 1992
1991
Neural Comput., 1991
JANUS: Speech-to-Speech Translation Using Connectionist and Non-Connectionist Techniques.
Proceedings of the Advances in Neural Information Processing Systems 4, 1991
Generalization Performance in PARSEC - A Structured Connectionist Parsing Architecture.
Proceedings of the Advances in Neural Information Processing Systems 4, 1991
JANUS: a speech-to-speech translation system using connectionist and symbolic processing strategies.
Proceedings of the 1991 International Conference on Acoustics, 1991
1990
Proceedings of the 1990 International Conference on Acoustics, 1990
1989
Proceedings of the Advances in Neural Information Processing Systems 2, 1989
Proceedings of the First International Workshop on Parsing Technologies, 1989