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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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Analytical Chemistry

Working Paper

Advanced Bioinformatics Rapidly Identifies Existing Therapeutics for Patients with Coronavirus Disease - 2019 (COVID-19)

Jason Kim, Jenny zhang, Yoonjeong Cha, Sarah Kolitz, Jason Funt, Renan Escalante Chong, Scott Barrett, Ben Zeskind, Rebecca Kusko, Howard Kaufman

Version 1 posted 27 March 2020

1,893

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5

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Theoretical and Computational Chemistry

Working Paper

Retrosynthetic Accessibility Score (RAscore) - Rapid Machine Learned Synthesizability Classification from AI Driven Retrosynthetic Planning

Amol Thakkar, Veronika Chadimova, Esben Jannik Bjerrum, Ola Engkvist, Jean-Louis Reymond

Version 1 posted 30 September 2020

805

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2

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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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Biological and Medicinal Chemistry

Working Paper

Prediction of Drug-likeness of Central Nervous System Drug Candidates Using a Feed-Forward Neural Network Based on Chemical Structure

Yi-Gao Yuan, Xiao Wang

Version 2 posted 31 August 2020

625

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1

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Theoretical and Computational Chemistry

Working Paper

MEMES: Machine learning framework for Enhanced MolEcular Screening

Sarvesh Mehta, Siddhartha Laghuvarapu, Yashaswi Pathak, Aaftaab Sethi, Mallika Alvala, U. Deva Priyakumar

Version 2 posted 15 July 2021

883

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Theoretical and Computational Chemistry

Working Paper

Reaction-based Enumeration, Active Learning, and Free Energy Calculations to Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin Dependent Kinase 2 Inhibitors

Kyle Konze, Pieter Bos, Markus Dahlgren, Karl Leswing, Ivan Tubert-Brohman, Andrea Bortolato, Braxton Robbason, Robert Abel, Sathesh Bhat

Version 3 posted 18 March 2019

2,940

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Theoretical and Computational Chemistry

Working Paper

Distributed Representation of Chemical Fragments

Suman Chakravarti

Version 1 posted 20 October 2017

872

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Catalysis

Working Paper

Learning design rules for selective oxidation catalysts from high-throughput experimentation and artificial intelligence

Lucas Foppa, Christopher Sutton, Luca M. Ghiringhelli, Sandip De, Patricia Löser, Stephan Schunk, Ansgar Schaefer, Matthias Scheffler

Version 1 posted 21 October 2021

666

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Chemical Engineering and Industrial Chemistry

Working Paper

Optimizing Organic Electrosynthesis through Controlled Voltage Dosing and Artificial Intelligence

Daniela Blanco, Bryan Lee, Miguel Modestino

Version 1 posted 08 May 2019

512

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115 results in artificial intelligence in Keywords: artificial intelligence

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

Advanced Bioinformatics Rapidly Identifies Existing Therapeutics for Patients with Coronavirus Disease - 2019 (COVID-19)

Retrosynthetic Accessibility Score (RAscore) - Rapid Machine Learned Synthesizability Classification from AI Driven Retrosynthetic Planning

DeltaDelta Neural Networks for Lead Optimization of Small Molecule Potency

Prediction of Drug-likeness of Central Nervous System Drug Candidates Using a Feed-Forward Neural Network Based on Chemical Structure

MEMES: Machine learning framework for Enhanced MolEcular Screening

Reaction-based Enumeration, Active Learning, and Free Energy Calculations to Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin Dependent Kinase 2 Inhibitors

Distributed Representation of Chemical Fragments

Learning design rules for selective oxidation catalysts from high-throughput experimentation and artificial intelligence

Optimizing Organic Electrosynthesis through Controlled Voltage Dosing and Artificial Intelligence

115 results in Keywords: artificial intelligence