{"title":"Preliminary modelling as the first stage of targeted organic synthesis","authors":"I. Titov, V. S. Stroylov, P. Rusina, I. Svitanko","doi":"10.1070/RCR5012","DOIUrl":null,"url":null,"abstract":"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. The bibliography includes 353 references.","PeriodicalId":21523,"journal":{"name":"Russian Chemical Reviews","volume":null,"pages":null},"PeriodicalIF":7.0000,"publicationDate":"2021-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Russian Chemical Reviews","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1070/RCR5012","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 1
Abstract
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. The bibliography includes 353 references.
期刊介绍：
Russian Chemical Reviews serves as a complete translation of the esteemed monthly review journal Uspekhi Khimii, which has been a prominent figure in Russian scientific journals since its establishment in 1932. It offers comprehensive access to the advancements made by chemists from Russia and other former Soviet Union countries.
Established in 1932, Russian Chemical Reviews is committed to publishing timely and significant review articles encompassing various facets of modern chemistry, including chemical physics, physical chemistry, computational and theoretical chemistry, catalysis, coordination chemistry, analytical chemistry, organic, organometallic, and organoelement chemistry, chemistry of macromolecules, applied chemistry, biochemistry, bio-organic chemistry, biomolecular chemistry, medicinal chemistry, materials chemistry, nanochemistry, nanostructures, and environmental chemistry.
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