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Theoretical and Computational Chemistry

Working Paper

Spectral Deep Learning for Prediction and Prospective Validation of Functional Groups

Jonathan Fine, Anand Rasjashekar, Krupal P. Jethava, Gaurav Chopra

Version 2 posted 24 January 2020

1,546

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Biological and Medicinal Chemistry

Working Paper

Molecular Interactions Using New Technology: A Virtual Reality Gaming Platform to Visualize and Manipulate Molecules

Wei Zhang, Jonathan A Fine, Christopher Sculley, Jordon McGraw, Gaurav Chopra

Version 1 posted 24 September 2019

844

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Biological and Medicinal Chemistry

Working Paper

CANDOCK: Chemical Atomic Network Based Hierarchical Flexible Docking Algorithm Using Generalized Statistical Potentials

Jonathan Fine, Janez Konc, Ram Samudralal, Gaurav Chopra

Version 1 posted 15 October 2018

609

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1

Citations

Biological and Medicinal Chemistry

Working Paper

Graph Neural Networks Bootstrapped for Synthetic Selection and Validation of Small Molecule Immunomodulators

Prageeth R. Wijewardhane, Krupal P. Jethava, Jonathan A Fine, Gaurav Chopra

Version 2 posted 18 October 2021

1,878

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Biological and Medicinal Chemistry

Working Paper

Computational Chemoproteomics to Understand the Role of Selected Psychoactives in Treating Mental Health Indications

Jonathan Fine, Rachel Lackner, Ram Samudrala, Gaurav Chopra

Version 1 posted 18 April 2018

653

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Theoretical and Computational Chemistry

Working Paper

Accelerated Reactivity Mechanism and Interpretable Machine Learning Model of N-Sulfonylimines Towards Fast Multicomponent Reactions

Krupal P. Jethava, Jonathan A Fine, Yingqi Chen, Ahad Hossain, Gaurav Chopra

Version 1 posted 13 April 2020

803

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1

Citations

Analytical Chemistry

Working Paper

Graph Based Machine Learning Interprets Diagnostic Isomer-Selective Ion-Molecule Reactions in Tandem Mass Spectrometry

Jonathan A Fine, Judy Kuan-Yu Liu, Armen Beck, Kawthar Alzarieni, Xin Ma, Victoria Boulos, Hilkka Kenttämaa, Gaurav Chopra

Version 1 posted 31 December 2019

679

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Theoretical and Computational Chemistry

Working Paper

Learning relationships between chemical and physical stability for drug development

Jonathan Fine, Prageeth R Wijewardhane, Sheik Dawood Beer Mohideen, Katelyn Smith, Jameson Bothe, Yogita Krishnamachari, Alexandra Andrews, Peter Wuelfing, Yong Liu, Gaurav Chopra

Version 1 posted 25 January 2022

654

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Theoretical and Computational Chemistry

Working Paper

Dedenser: a Python command line tool for clustering and downsampling chemical libraries

Armen G. Beck, Jonathan Fine, Yu-hong Lam, Edward C. Sherer, Erik L. Regalado, Pankaj Aggarwal

Version 1 posted 21 October 2024

660

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Analytical Chemistry

Working Paper

Purification of Pharmaceuticals via Retention Time Prediction: Leveraging Graph Invariant Networks, Limited Data, and Transfer Learning

Armen G. Beck, Rojan Shrestha, Jun Wang, Jonathan Fine, Erik L. Regalado, Kanaka Hettiarachchi, Katharine B. Williams, Edward C. Sherer, Pankaj Aggarwal

Version 1 posted 23 January 2025

316

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Refine Search

10 results in Jonathan A Fine in Authors: Jonathan A Fine

Spectral Deep Learning for Prediction and Prospective Validation of Functional Groups

Molecular Interactions Using New Technology: A Virtual Reality Gaming Platform to Visualize and Manipulate Molecules

CANDOCK: Chemical Atomic Network Based Hierarchical Flexible Docking Algorithm Using Generalized Statistical Potentials

Graph Neural Networks Bootstrapped for Synthetic Selection and Validation of Small Molecule Immunomodulators

Computational Chemoproteomics to Understand the Role of Selected Psychoactives in Treating Mental Health Indications

Accelerated Reactivity Mechanism and Interpretable Machine Learning Model of N-Sulfonylimines Towards Fast Multicomponent Reactions

Graph Based Machine Learning Interprets Diagnostic Isomer-Selective Ion-Molecule Reactions in Tandem Mass Spectrometry

Learning relationships between chemical and physical stability for drug development

Dedenser: a Python command line tool for clustering and downsampling chemical libraries

Purification of Pharmaceuticals via Retention Time Prediction: Leveraging Graph Invariant Networks, Limited Data, and Transfer Learning

10 results in Authors: Jonathan A Fine