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10 results in Authors: Atanas Patronov

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

2,251

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Theoretical and Computational Chemistry

Working Paper

REINVENT 2.0 – an AI Tool for De Novo Drug Design

Thomas Blaschke, Josep Arús-Pous, Hongming Chen, Christian Margreitter, Christian Tyrchan, Ola Engkvist, Kostas Papadopoulos, Atanas Patronov

Version 3 posted 26 August 2020

8,154

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Theoretical and Computational Chemistry

Working Paper

Lib-INVENT: Reaction Based Generative Scaffold Decoration for in silico Library Design

Vendy Fialkova, Jiaxi Zhao, Kostas Papadopoulos, Ola Engkvist, Esben Jannik Bjerrum, Thierry Kogej, Atanas Patronov

Version 2 posted 20 August 2021

2,039

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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

733

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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

1,432

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Theoretical and Computational Chemistry

Working Paper

Transformer Neural Network-Based Molecular Optimization Using General Transformations

Jiazhen He, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Atanas Patronov, Esben Jannik Bjerrum, Ola Engkvist

Version 1 posted 18 November 2021

787

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Theoretical and Computational Chemistry

Working Paper

Link-INVENT: Generative Linker Design with Reinforcement Learning

Jeff Guo, Franziska Knuth, Christian Margreitter, Jon Paul Janet, Kostas Papadopoulos, Ola Engkvist, Atanas Patronov

Version 1 posted 25 April 2022

3,689

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Theoretical and Computational Chemistry

Working Paper

Human-in-the-loop assisted de novo molecular design

Iiris Sundin, Alexey Voronov, Haoping Xiao, Kostas Papadopoulos, Esben Jannik Bjerrum, Markus Heinonen, Atanas Patronov, Samuel Kaski, Ola Engkvist

Version 1 posted 04 July 2022

947

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Theoretical and Computational Chemistry

Working Paper

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

Jeff Guo, Jon Paul Janet, Matthias R. Bauer, Eva Nittinger, Kathryn A. Giblin, Kostas Papadopoulos, Alexey Voronov, Atanas Patronov, Ola Engkvist, Christian Margreitter

Version 1 posted 04 August 2021

909

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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

823

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10 results in Atanas Patronov in Authors: Atanas Patronov

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

REINVENT 2.0 – an AI Tool for De Novo Drug Design

Lib-INVENT: Reaction Based Generative Scaffold Decoration for in silico Library Design

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

Improving De Novo Molecular Design with Curriculum Learning

Transformer Neural Network-Based Molecular Optimization Using General Transformations

Link-INVENT: Generative Linker Design with Reinforcement Learning

Human-in-the-loop assisted de novo molecular design

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

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

10 results in Authors: Atanas Patronov