Prediction of Optimal Conditions of Hydrogenation Reaction Using the Likelihood Ranking Approach

Prediction of Optimal Conditions of Hydrogenation Reaction Using the Likelihood Ranking Approach

The selection of experimental conditions leading to a reasonable yield is an important and essential element for the automated development of a synthesis plan and the subsequent synthesis of the target compound. The classical QSPR approach, requiring one-to-one correspondence between chemical struct...

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Bibliographic Details
Main Authors: Valentina A. Afonina, Daniyar A. Mazitov, Albina Nurmukhametova, Maxim D. Shevelev, Dina A. Khasanova, Ramil I. Nugmanov, Vladimir A. Burilov, Timur I. Madzhidov, Alexandre Varnek
Format: Article
Language:English
Published: MDPI AG 2021-12-01
Series:International Journal of Molecular Sciences
Subjects:
chemoinformatics
reaction informatics
ranking
artificial neural networks
QSAR
condensed graph of reaction
Online Access:https://www.mdpi.com/1422-0067/23/1/248

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https://www.mdpi.com/1422-0067/23/1/248

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