Ontology highlight
ABSTRACT:
SUBMITTER: Afonina VA
PROVIDER: S-EPMC8745269 | biostudies-literature | 2021 Dec
REPOSITORIES: biostudies-literature
Afonina Valentina A VA Mazitov Daniyar A DA Nurmukhametova Albina A Shevelev Maxim D MD Khasanova Dina A DA Nugmanov Ramil I RI Burilov Vladimir A VA Madzhidov Timur I TI Varnek Alexandre A
International journal of molecular sciences 20211227 1
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 structure and a target property, can be used for optimal reaction conditions prediction only on a limited scale when only one condition component (e.g., catalyst or solvent) is considered. However, a partic ...[more]