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De Novo Design of a Nanopore for DNA Detection Incorporating a β-hairpin Peptide

Keisuke Shimizu, Batsaikhan Mijiddorj, Shuhei Yoshida, Shiori Akayama, Yoshio Hamada, akifumi ohyama, Kenji Usui, Izuru Kawamura, Ryuji Kawano

Version 2 posted 12 June 2020

969

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1

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Theoretical and Computational Chemistry

Working Paper

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

Cell Morphology-Guided De Novo Hit Design by Conditioning Generative Adversarial Networks on Phenotypic Image Features

Oscar Méndez-Lucio, Paula Andrea Marin Zapata, Joerg Wichard, David Rouquié, Djork-Arné Clevert

Version 1 posted 17 January 2020

1,727

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3

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Theoretical and Computational Chemistry

Working Paper

Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations

Robin Winter, Floriane Montanari, Frank Noé, Djork-Arné Clevert

Version 1 posted 30 July 2018

1,545

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1

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Theoretical and Computational Chemistry

Working Paper

Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space

Robin Winter, Floriane Montanari, Andreas Steffen, Hans Briem, Frank Noé, Djork-Arné Clevert

Version 1 posted 10 April 2019

1,211

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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

Citations

Biological and Medicinal Chemistry

Working Paper

Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence

Michael Moret, Lukas Friedrich, Francesca Grisoni, Daniel Merk, Gisbert Schneider

Version 1 posted 07 November 2019

1,198

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3

Citations

Theoretical and Computational Chemistry

Working Paper

Memory-Assisted Reinforcement Learning for Diverse Molecular De Novo Design

Thomas Blaschke, Ola Engkvist, Jürgen Bajorath, Hongming Chen

Version 1 posted 23 July 2020

673

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1

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Theoretical and Computational Chemistry

Working Paper

Improving De Novo Molecular Design with Curriculum Learning

Jeff Guo, Vendy Fialková, Juan Diego Arango, Christian Margreitter, Jon Paul Janet, Kostas Papadopoulos, Ola Engkvist, Atanas Patronov

Version 2 posted 14 February 2022

1,286

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Theoretical and Computational Chemistry

Working Paper

Beam Search Sampling for Molecular Design and Intrinsic Prioritization with Machine Intelligence

Michael Moret, Moritz Helmstädter, Francesca Grisoni, Gisbert Schneider, Daniel Merk

Version 1 posted 04 March 2021

703

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1

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Refine Search

27 results in de novo design in Keywords: de novo design

De Novo Design of a Nanopore for DNA Detection Incorporating a β-hairpin Peptide

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

Cell Morphology-Guided De Novo Hit Design by Conditioning Generative Adversarial Networks on Phenotypic Image Features

Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations

Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space

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

Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence

Memory-Assisted Reinforcement Learning for Diverse Molecular De Novo Design

Improving De Novo Molecular Design with Curriculum Learning

Beam Search Sampling for Molecular Design and Intrinsic Prioritization with Machine Intelligence

27 results in Keywords: de novo design