Molecular optimization by capturing chemist’s intuition using deep neural networks

Molecular optimization by capturing chemist’s intuition using deep neural networks

Abstract A main challenge in drug discovery is finding molecules with a desirable balance of multiple properties. Here, we focus on the task of molecular optimization, where the goal is to optimize a given starting molecule towards desirable properties. This task can be framed as a machine translati...

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Bibliographic Details
Main Authors: Jiazhen He, Huifang You, Emil Sandström, Eva Nittinger, Esben Jannik Bjerrum, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist
Format: Article
Language:English
Published: BMC 2021-03-01
Series:Journal of Cheminformatics
Subjects:
Molecular optimization
Matched molecular pairs
Seq2seq
Transformer
Recurrent neural networks
ADMET
Online Access:https://doi.org/10.1186/s13321-021-00497-0

Internet

https://doi.org/10.1186/s13321-021-00497-0

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