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Biological and Medicinal Chemistry

Working Paper

De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence

Navneet Bung, Sowmya Ramaswamy Krishnan, Gopalakrishnan Bulusu, Arijit Roy

Version 2 posted 27 March 2020

2,438

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3

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Theoretical and Computational Chemistry

Working Paper

Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning

Luka Stojanovic, Milos Popovic, Nebojsa Tijanic, Goran Rakocevic, Marko Kalinic

Version 2 posted 22 July 2020

1,179

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Theoretical and Computational Chemistry

Working Paper

Deep Generative Models Enable Navigation in Sparsely Populated Chemical Space

Michael A. Skinnider, R. Greg Stacey, David S. Wishart, Leonard J. Foster

Version 1 posted 27 January 2021

1,374

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3

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Theoretical and Computational Chemistry

Working Paper

L-MolGAN: An improved implicit generative model for large molecular graphs

Yutaka Tsujimoto, Satoru Hiwa, Yushi Nakamura, Yohei Oe, Tomoyuki Hiroyasu

Version 3 posted 17 May 2021

1,731

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3

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Theoretical and Computational Chemistry

Working Paper

TorsionNet: A Deep Neural Network to Rapidly Predict Small Molecule Torsion Energy Profiles with the Accuracy of Quantum Mechanics

Brajesh Rai, Vishnu Sresht, Qingyi Yang, Rayomond J. Unwalla, Meihua Tu, Alan M. Mathiowetz, Gregory A. Bakken

Version 1 posted 24 December 2020

1,191

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Theoretical and Computational Chemistry

Working Paper

DLSCORE: A Deep Learning Model for Predicting Protein-Ligand Binding Affinities

Mahmudulla Hassan, Daniel Castaneda Mogollon, Olac Fuentes, suman sirimulla

Version 1 posted 20 April 2018

2,636

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10

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Theoretical and Computational Chemistry

Working Paper

Meta-Learning Initializations for Low-Resource Drug Discovery

Cuong Q. Nguyen, Constantine Kreatsoulas, Kim M. Branson

Version 1 posted 16 March 2020

772

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3

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Theoretical and Computational Chemistry

Working Paper

DeltaDelta Neural Networks for Lead Optimization of Small Molecule Potency

Jose Jimenez-Luna, Laura Pérez-Benito, Gerard Martinez-Rosell, Simone Sciabola, Rubben Torella, Gary Tresadern, Gianni De Fabritiis

Version 1 posted 05 September 2019

859

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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

1,338

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Theoretical and Computational Chemistry

Working Paper

Automated Extraction of Chemical Synthesis Actions from Experimental Procedures

Alain C. Vaucher, Federico Zipoli, Joppe Geluykens, Vishnu H Nair, Philippe Schwaller, Teodoro Laino

Version 2 posted 10 April 2020

1,772

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202 results in Deep learning in Keywords: Deep learning

De Novo Design of New Chemical Entities (NCEs) for SARS-CoV-2 Using Artificial Intelligence

Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning

Deep Generative Models Enable Navigation in Sparsely Populated Chemical Space

L-MolGAN: An improved implicit generative model for large molecular graphs

TorsionNet: A Deep Neural Network to Rapidly Predict Small Molecule Torsion Energy Profiles with the Accuracy of Quantum Mechanics

DLSCORE: A Deep Learning Model for Predicting Protein-Ligand Binding Affinities

Meta-Learning Initializations for Low-Resource Drug Discovery

DeltaDelta Neural Networks for Lead Optimization of Small Molecule Potency

Spectral Deep Learning for Prediction and Prospective Validation of Functional Groups

Automated Extraction of Chemical Synthesis Actions from Experimental Procedures

202 results in Keywords: Deep learning