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A Bag of Tricks for Automated De Novo Design of Molecules with the Desired Properties: Application to EGFR Inhibitor Discovery

Maria Korshunova, Niles Huang, Stephen Capuzzi, Dmytro S. Radchenko, Olena Savych, Yuriy S. Moroz, Carrow Wells, Timothy M. Willson, Alexander Tropsha, Olexandr Isayev

Version 1 posted 24 February 2021

1,129

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4

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Theoretical and Computational Chemistry

Working Paper

‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space

Amol Thakkar, Nidhal Selmi, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

Version 3 posted 21 April 2020

1,759

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Organic Chemistry

Working Paper

Leveraging Atropisomerism to Obtain a Selective Inhibitor of RET Kinase with Secondary Activities Towards EGFR Mutants

Sean T. Toenjes, Valeria Garcia, Sean M. Maddox, Greg A. Dawson, Maria A. Ortiz, F. Javier Piedrafita, Jeffrey Gustafson

Version 1 posted 03 May 2019

733

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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

548

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1

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Biological and Medicinal Chemistry

Working Paper

Epigenetic Target Profiler: A Web Server to Predict Epigenetic Targets of Small Molecules

Norberto Sánchez-Cruz, Jose L. Medina-Franco

Version 1 posted 07 January 2021

341

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Theoretical and Computational Chemistry

Working Paper

Hidden Bias in the DUD-E Dataset Leads to Misleading Performance of Deep Learning in Structure-Based Virtual Screening

Lieyang Chen, Anthony Cruz, Steven Ramsey, Callum J. Dickson, José S. Duca, Viktor Hornak, David R. Koes, Tom Kurtzman

Version 1 posted 25 March 2019

1,325

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2

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Theoretical and Computational Chemistry

Working Paper

Identifying Structure-Property Relationships through SMILES Syntax Analysis With Self-Attention Mechanism

Shuangjia Zheng, Xin Yan, Yuedong Yang, Jun Xu

Version 2 posted 14 November 2018

2,456

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1

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Theoretical and Computational Chemistry

Working Paper

Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks

Shuangjia Zheng, Jiahua Rao, Zhongyue Zhang, Jun Xu, Yuedong Yang

Version 1 posted 03 July 2019

735

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Theoretical and Computational Chemistry

Working Paper

De Novo Generation of Hit-like Molecules from Gene Expression Signatures Using Artificial Intelligence

Oscar Méndez-Lucio, Benoit Baillif, Djork-Arné Clevert, David Rouquié, Joerg Wichard

Version 1 posted 05 November 2018

1,648

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3

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Biological and Medicinal Chemistry

Working Paper

Synthesis and Structure–Activity Relationships of N-(4-Benzamidino)-Oxazolidinones–Potent and Selective Inhibitors of Kallikrein-Related Peptidase 6

Elena De Vita, Niels Smits, Helma van den Hurk, Elizabeth M. Beck, Joanne Hewitt, Gemma Baillie, Emily Russell, Andrew Pannifer, Véronique Hamon, Angus Morrison, Stuart P. McElroy, Philip Jones, Natalia A. Ignatenko, Nikolas Gunkel, Aubry K. Miller

Version 1 posted 16 September 2019

878

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163 results in Drug Discovery in Keywords: Drug Discovery

A Bag of Tricks for Automated De Novo Design of Molecules with the Desired Properties: Application to EGFR Inhibitor Discovery

‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space

Leveraging Atropisomerism to Obtain a Selective Inhibitor of RET Kinase with Secondary Activities Towards EGFR Mutants

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

Epigenetic Target Profiler: A Web Server to Predict Epigenetic Targets of Small Molecules

Hidden Bias in the DUD-E Dataset Leads to Misleading Performance of Deep Learning in Structure-Based Virtual Screening

Identifying Structure-Property Relationships through SMILES Syntax Analysis With Self-Attention Mechanism

Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks

De Novo Generation of Hit-like Molecules from Gene Expression Signatures Using Artificial Intelligence

Synthesis and Structure–Activity Relationships of N-(4-Benzamidino)-Oxazolidinones–Potent and Selective Inhibitors of Kallikrein-Related Peptidase 6

163 results in Keywords: Drug Discovery