Molecular Similarity Perception Based on Machine-Learning Models

Molecular Similarity Perception Based on Machine-Learning Models

Molecular similarity is an impressively broad topic with many implications in several areas of chemistry. Its roots lie in the paradigm that ‘similar molecules have similar properties’. For this reason, methods for determining molecular similarity find wide application in pharmaceutical companies, e...

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Bibliographic Details
Main Authors: Enrico Gandini, Gilles Marcou, Fanny Bonachera, Alexandre Varnek, Stefano Pieraccini, Maurizio Sironi
Format: Article
Language:English
Published: MDPI AG 2022-05-01
Series:International Journal of Molecular Sciences
Subjects:
molecular similarity
similarity perception
machine learning
chemical data set
Online Access:https://www.mdpi.com/1422-0067/23/11/6114

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