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Theoretical and Computational Chemistry

Working Paper

Deep Generative Design of Porous Organic Cages via a Variational Autoencoder

Jiajun Zhou, Austin Mroz, Kim Jelfs

Version 1 posted 17 August 2023

226

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Theoretical and Computational Chemistry

Working Paper

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

Morgan Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf

Version 1 posted 15 April 2022

502

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1

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Theoretical and Computational Chemistry

Working Paper

SMILES-Based Deep Generative Scaffold Decorator for De-Novo Drug Design

Josep Arús-Pous, Atanas Patronov, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist

Version 1 posted 21 January 2020

2,154

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2

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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

1,134

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4

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Theoretical and Computational 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

683

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1

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Theoretical and Computational Chemistry

Working Paper

Comparison of Structure- and Ligand-Based Scoring Functions for Deep Generative Models: A GPCR Case Study

Morgan Thomas, Rob Smith, Noel M. O’Boyle, Chris de Graaf, Andreas Bender

Version 1 posted 02 March 2021

925

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Biological and Medicinal Chemistry

Working Paper

Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model

Jannis Born, Tien Huynh, Astrid Stroobants, Wendy Cornell, Matteo Manica

Version 4 posted 29 October 2021

745

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Biological and Medicinal Chemistry

Working Paper

De Novo Design with Deep Generative Models Based on 3D Similarity Scoring

Kostas Papadopoulos, Kathryn A. Giblin, Jon Paul Janet, Atanas Patronov, Ola Engkvist

Version 1 posted 12 May 2021

687

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Theoretical and Computational Chemistry

Working Paper

Masked Graph Modeling for Molecule Generation

Omar Mahmood, Elman Mansimov, Richard Bonneau, Kyunghyun Cho

Version 3 posted 01 April 2021

1,011

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Analytical Chemistry

Working Paper

Randomized SMILES Strings Improve the Quality of Molecular Generative Models

Josep Arús-Pous, Simon Viet Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist

Version 2 posted 30 July 2019

1,847

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1

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Refine Search

30 results in generative models in Keywords: generative models

Deep Generative Design of Porous Organic Cages via a Variational Autoencoder

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

SMILES-Based Deep Generative Scaffold Decorator for De-Novo Drug Design

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

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

Comparison of Structure- and Ligand-Based Scoring Functions for Deep Generative Models: A GPCR Case Study

Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model

De Novo Design with Deep Generative Models Based on 3D Similarity Scoring

Masked Graph Modeling for Molecule Generation

Randomized SMILES Strings Improve the Quality of Molecular Generative Models

30 results in Keywords: generative models