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6 results in Keywords: Matched molecular pairs

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

765

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Theoretical and Computational Chemistry

Working Paper

Transformer Neural Network for Structure Constrained Molecular Optimization

Jiazhen He, Felix Mattsson, Marcus Forsberg, Esben Jannik Bjerrum, Ola Engkvist, eva nittinger, Christian Tyrchan, Werngard Czechtizky

Version 1 posted 15 April 2021

884

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Citations

Theoretical and Computational Chemistry

Working Paper

Molecular Optimization by Capturing Chemist’s Intuition Using Deep Neural Networks

Jiazhen He, huifang you, Emil Sandström, eva nittinger, Esben Jannik Bjerrum, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist

Version 2 posted 29 October 2020

1,873

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Biological and Medicinal Chemistry

Working Paper

Bioisostere Effects on the EPSA of Common Permeability-Limiting Groups

Andrew Ecker, Dorothy Levorse, Daniel Victor, Matthew Mitcheltree

Version 1 posted 16 March 2022

3,204

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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

2,228

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Theoretical and Computational Chemistry

Working Paper

The Price is Right: Predicting Reagent Prices

Kwabena Ofori-Atta, Clayton Springer

Version 1 posted 18 March 2021

567

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6 results in Matched molecular pairs in Keywords: Matched molecular pairs

Transformer Neural Network-Based Molecular Optimization Using General Transformations

Transformer Neural Network for Structure Constrained Molecular Optimization

Molecular Optimization by Capturing Chemist’s Intuition Using Deep Neural Networks

Bioisostere Effects on the EPSA of Common Permeability-Limiting Groups

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

The Price is Right: Predicting Reagent Prices

6 results in Keywords: Matched molecular pairs