Preliminary modelling as the first stage of targeted organic synthesis

Preliminary modelling as the first stage of targeted organic synthesis Review

Journal

Russian Chemical Reviews
ISSN: 1468-4837 , E-ISSN: 0036-021X

Output data

Year: 2021, Volume: 90, Number: 7, Pages: 831-867 Pages count : 37 DOI: 10.1070/RCR5012

Tags

molecular modelling, targeted synthesis

Authors

Titov Ilya Yu. ^1,2 , Stroylov Viktor S. ^1,2 , Rusina Polina V. ^1,2 , Svitanko Igor V. ^1,2

Affiliations

1	N.D.Zelinsky Institute of Organic Synthesis, Russian Academy of Sciences, Leninsky prosp. 47, 119991 Moscow, Russian Federation
2	National Research University ‘Higher School of Economics’ ul. Myasnitskaya 20, 101000 Moscow, Russian Federation

The review aims to present a classification and applicability analysis of methods for preliminary molecular modelling for targeted organic, catalytic and biocatalytic synthesis. The following three main approaches are considered as a primary classification of the methods: modelling of the target – ligand coordination without structural information on both the target and the resulting complex; calculations based on experimentally obtained structural information about the target; and dynamic simulation of the target – ligand complex and the reaction mechanism with calculation of the free energy of the reaction. The review is meant for synthetic chemists to be used as a guide for building an algorithm for preliminary modelling and synthesis of structures with specified properties.

Titov I.Y. , Stroylov V.S. , Rusina P.V. , Svitanko I.V.
Preliminary modelling as the first stage of targeted organic synthesis
Russian Chemical Reviews. 2021. V.90. N7. P.831-867. DOI: 10.1070/RCR5012 Scopus OpenAlex

Submitted:

Dec 1, 2020

≡ Scopus:	2-s2.0-85113407102
≡ OpenAlex:	W3131015068