Artificial intelligence in synthetic chemistry: achievements and prospects

被引：46

作者：

Baskin, Igor I. ^{[1
,2
,4
,5
,6
]}

Madzhidov, Timur I. ^{[2
,6
,7
]}

Antipin, Igor S. ^{[2
,7
,8
,9
]}

Varnek, Alexandre A. ^{[2
,3
,6
,10
]}

机构：

[1] Lomonosov Moscow State Univ, Fac Phys, Leninskie Gory 1,Stroenie 2, Moscow 119991, Russia

[2] Kazan Volga Redg Fed Univ, AM Butlerov Inst Chem, Ul Kremlevskaya 18, Kazan 420008, Russia

[3] Univ Strasbourg, CNRS, UniStra, Lab Chemoinformat,UMR 7140, 4 Rue Blaise Pascal, F-67000 Strasbourg, France

[4] MSU, Phys & Math Sci, Moscow, Russia

[5] MSU, Fac Phys, Moscow, Russia

[6] KFU, Kazan, Russia

[7] KFU, Chem Sci, Kazan, Russia

[8] RAS, Moscow, Russia

[9] KFU, Dept Organ Chem, Moscow, Russia

[10] Univ Strasbourg, Strasbourg, France

来源：

RUSSIAN CHEMICAL REVIEWS | 2017年 / 86卷 / 11期

基金：

俄罗斯科学基金会;

关键词：

STRUCTURE-REACTIVITY RELATIONSHIP; EXPERT SYSTEMS-APPROACH; COMPUTER-AIDED-DESIGN; GENOME-SCALE CLASSIFICATION; MOLECULAR-FIELD ANALYSIS; ORGANIC-REACTION SCHEMES; DATA MINING TECHNIQUES; REACTION-MATRIX TYPES; DE-NOVO DESIGN; NEURAL-NETWORK;

D O I：

10.1070/RCR4746

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The review is devoted to the achievements in analysis of information on chemical reactions using machine learning methods. Four large areas that actively use these methods are outlined: computer-assisted planning of synthesis, analysis and visualization of chemical reaction data, prediction of the quantitative characteristics of reactions and computer-aided design of catalysts. The bibliography includes 346 references.

引用

页码：1127 / 1156

页数：30

共 343 条

[1] Akamatsu Miki, 2002, Current Topics in Medicinal Chemistry, V2, P1381, DOI 10.2174/1568026023392887
[2] [Anonymous], 1990, Tetrah. Comp. Meth, DOI DOI 10.1016/0898-5529(90)90068-J
[3] [Anonymous], 2007, Patent US, Patent No. 7991730
[4] [Anonymous], 2000, 3D QSAR DRUG DESIGN, V1
[5] [Anonymous], 2003, RUSS, DOI [10.1070/RC2003v072n07ABEH000754, DOI 10.1070/RC2003V072N07ABEH000754]
[6] [Anonymous], 2003, Patent, Patent No. [US 10/367550, 10367550]
[7] [Anonymous], 2015, BUTLEROV COMMUN
[8] Chiral Bronsted Acid-Catalyzed Enantioselective α-Amidoalkylation Reactions: A Joint Experimental and Predictive Study
Aranzamendi, Eider
Arrasate, Sonia
Sotomayor, Nuria
Gonzalez-Diaz, Humberto
Lete, Esther
[J]. CHEMISTRYOPEN, 2016, 5 (06): : 540 - 549
[9] ARENS JF, 1979, RECL TRAV CHIM PAY B, V98, P471
[10] ARENS JF, 1979, RECL TRAV CHIM PAY B, V98, P395

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