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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

1,084

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3

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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

1,197

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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

1,694

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3

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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

1,624

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3

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Chemistry

Working Paper

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

948

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1

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Chemistry

Working Paper

Icolos: A workflow manager for structure based post-processing of de novo generated small molecules

J. Harry Moore, Matthias R. Bauer, Jeff Guo, Atanas Patronov, Ola Engkvist, Christian Margreitter

Version 1 posted 01 February 2022

651

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1

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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

656

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1

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Chemistry

Working Paper

An Open-Source Molecular Builder and Free Energy Preparation Workflow

Mateusz Bieniek, Ben Cree, Rachael Pirie, Joshua Horton, Natalie Tatum, Daniel Cole

Version 2 posted 23 May 2022

976

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Chemistry

Review

ViSAS for Entering Chemical Space: Virtual Screening of Analog Series and Related Advances

José J. Naveja-Romero, Fernanda I. Saldívar-González, Diana L. Prado-Romero, Angel J. Ruiz-Moreno, Marco Velasco-Velázquez, Ramón Alain Miranda-Quintana, José L. Medina-Franco

Version 1 posted 26 September 2022

398

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Chemistry

Working Paper

Perplexity-based molecule ranking and bias estimation of chemical language models

Michael Moret, Francesca Grisoni, Paul Katzberger, Gisbert Schneider

Version 2 posted 28 October 2021

557

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Refine Search

26 results in De novo design in Keywords: De novo design

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

Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space

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

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

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

Icolos: A workflow manager for structure based post-processing of de novo generated small molecules

Memory-Assisted Reinforcement Learning for Diverse Molecular De Novo Design

An Open-Source Molecular Builder and Free Energy Preparation Workflow

ViSAS for Entering Chemical Space: Virtual Screening of Analog Series and Related Advances

Perplexity-based molecule ranking and bias estimation of chemical language models

26 results in Keywords: De novo design