Ajay N. Jain

Orcid: 0000-0003-4641-8501

According to our database¹, Ajay N. Jain authored at least 43 papers between 1989 and 2024.

Collaborative distances:

Dijkstra number² of four.
Erdős number³ of four.

Timeline

Legend:

Book

In proceedings

Article

PhD thesis

Dataset

Other

Links

On csauthors.net:

Bibliography

2024

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

[BibT_eX]

[DOI]

Ajay N. Jain

Alexander C. Brueckner

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.

[BibT_eX]

[DOI]

Ajay N. Jain

Alexander C. Brueckner

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

2021

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

[BibT_eX]

[DOI]

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.

[BibT_eX]

[DOI]

Ann E. Cleves

Ajay N. Jain

J. Chem. Inf. Model., 2020

2019

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

[BibT_eX]

[DOI]

J. Comput. Aided Mol. Des., 2019

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

[BibT_eX]

[DOI]

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.

[BibT_eX]

[DOI]

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.

[BibT_eX]

[DOI]

Ann E. Cleves

Ajay N. Jain

J. Comput. Aided Mol. Des., 2017

2016

Extrapolative prediction using physically-based QSAR.

[BibT_eX]

[DOI]

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.

[BibT_eX]

[DOI]

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.

[BibT_eX]

[DOI]

Ann E. Cleves

Ajay N. Jain

J. Comput. Aided Mol. Des., 2015

2014

Surflex-QMOD: physically meaningful QSAR.

[BibT_eX]

[DOI]

Alexander Steudle

Rocco Varela

Ajay N. Jain

J. Cheminformatics, 2014

Prediction of Off-Target Drug Effects Through Data Fusion.

[BibT_eX]

[DOI]

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.

[BibT_eX]

[DOI]

J. Comput. Aided Mol. Des., 2013

2012

Surflex-Dock: Docking benchmarks and real-world application.

[BibT_eX]

[DOI]

Russell Spitzer

Ajay N. Jain

J. Comput. Aided Mol. Des., 2012

Does your model weigh the same as a Duck?

[BibT_eX]

[DOI]

Ajay N. Jain

Ann E. Cleves

J. Comput. Aided Mol. Des., 2012

2010

QMOD: physically meaningful QSAR.

[BibT_eX]

[DOI]

Ajay N. Jain

J. Comput. Aided Mol. Des., 2010

2009

Effects of protein conformation in docking: improved pose prediction through protein pocket adaptation.

[BibT_eX]

[DOI]

Ajay N. Jain

J. Comput. Aided Mol. Des., 2009

2008

Accurate and Interpretable Computational Modeling of Chemical Mutagenicity.

[BibT_eX]

[DOI]

James J. Langham

Ajay N. Jain

J. Chem. Inf. Model., 2008

Customizing scoring functions for docking.

[BibT_eX]

[DOI]

Tuan A. Pham

Ajay N. Jain

J. Comput. Aided Mol. Des., 2008

Recommendations for evaluation of computational methods.

[BibT_eX]

[DOI]

Ajay N. Jain

Anthony Nicholls

J. Comput. Aided Mol. Des., 2008

Bias, reporting, and sharing: computational evaluations of docking methods.

[BibT_eX]

[DOI]

Ajay N. Jain

J. Comput. Aided Mol. Des., 2008

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

[BibT_eX]

[DOI]

Ann E. Cleves

Ajay N. Jain

J. Comput. Aided Mol. Des., 2008

2007

Surflex-Dock 2.1: Robust performance from ligand energetic modeling, ring flexibility, and knowledge-based search.

[BibT_eX]

[DOI]

Ajay N. Jain

J. Comput. Aided Mol. Des., 2007

2006

Pathway recognition and augmentation by computational analysis of microarray expression data.

[BibT_eX]

[DOI]

Barbara A. Novak

Ajay N. Jain

Bioinform., 2006

A deterministic motif finding algorithm with application to the human genome.

[BibT_eX]

[DOI]

Lawrence S. Hon

Ajay N. Jain

Bioinform., 2006

2003

Wavelet Transforms for the Analysis of Microarray Experiments.

[BibT_eX]

[DOI]

Proceedings of the 2nd IEEE Computer Society Bioinformatics Conference, 2003

Statistical issues in the analysis of the array CGH data.

[BibT_eX]

[DOI]

Proceedings of the 2nd IEEE Computer Society Bioinformatics Conference, 2003

2002

Deriving quantitative conclusions from microarray expression data.

[BibT_eX]

[DOI]

Adam B. Olshen

Ajay N. Jain

Bioinform., 2002

2000

Morphological similarity: A 3D molecular similarity method correlated with protein-ligand recognition.

[BibT_eX]

[DOI]

Ajay N. Jain

J. Comput. Aided Mol. Des., 2000

1996

Scoring noncovalent protein-ligand interactions: A continuous differentiable function tuned to compute binding affinities.

[BibT_eX]

[DOI]

Ajay N. Jain

J. Comput. Aided Mol. Des., 1996

1994

Musk (Version 2).

[BibT_eX]

[DOI]

David Chapman

Ajay N. Jain

Dataset, September, 1994

Musk (Version 1).

[BibT_eX]

[DOI]

David Chapman

Ajay N. Jain

Dataset, September, 1994

Compass: A shape-based machine learning tool for drug design.

[BibT_eX]

[DOI]

Roger E. Critchlow Jr.

Barr E. Bauer

Teresa A. Webster

Tomás Lozano-Pérez

J. Comput. Aided Mol. Des., 1994

1993

A Comparison of Dynamic Reposing and Tangent Distance for Drug Activity Prediction.

[BibT_eX]

[DOI]

Proceedings of the Advances in Neural Information Processing Systems 6, 1993

1992

PARSEC: a structured connectionist parsing system for spoken language.

[BibT_eX]

[DOI]

Ajay N. Jain

Alex Waibel

David S. Touretzky

Proceedings of the 1992 IEEE International Conference on Acoustics, 1992

1991

Parsing Complex Sentences with Structured Connectionist Networks.

[BibT_eX]

[DOI]

Ajay N. Jain

Neural Comput., 1991

JANUS: Speech-to-Speech Translation Using Connectionist and Non-Connectionist Techniques.

[BibT_eX]

[DOI]

Proceedings of the Advances in Neural Information Processing Systems 4, 1991

Generalization Performance in PARSEC - A Structured Connectionist Parsing Architecture.

[BibT_eX]

[DOI]

Ajay N. Jain

Proceedings of the Advances in Neural Information Processing Systems 4, 1991

JANUS: a speech-to-speech translation system using connectionist and symbolic processing strategies.

[BibT_eX]

[DOI]

Alexander G. Hauptmann

Joe Tebelskis

Proceedings of the 1991 International Conference on Acoustics, 1991

1990

Robust connectionist parsing of spoken language.

[BibT_eX]

[DOI]

Ajay N. Jain

Alexander H. Waibel

Proceedings of the 1990 International Conference on Acoustics, 1990

1989

Incremental Parsing by Modular Recurrent Connectionist Networks.

[BibT_eX]

[DOI]

Ajay N. Jain

Alex Waibel

Proceedings of the Advances in Neural Information Processing Systems 2, 1989

A Connectionist Parser Aimed at Spoken Language.

[BibT_eX]

[DOI]

Ajay N. Jain

Alex Waibel

Proceedings of the First International Workshop on Parsing Technologies, 1989

Ajay N. Jain

Timeline

Legend:

Links

On csauthors.net:

Bibliography

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