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8 results in Authors: Jonathan A Fine

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

494

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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

669

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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

527

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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

1,229

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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

570

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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

718

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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

366

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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

1,382

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8 results in Jonathan A Fine in Authors: Jonathan A Fine

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

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

Spectral Deep Learning for Prediction and Prospective Validation of Functional Groups

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

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

Learning relationships between chemical and physical stability for drug development

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

8 results in Authors: Jonathan A Fine