Estimation of the size of drug-like chemical space based on GDB-17 data

被引：311

作者：

Polishchuk, P. G. ^{[1
]}

Madzhidov, T. I. ^{[2
]}

Varnek, A. ^{[3
]}

机构：

[1] Natl Acad Sci Ukraine, AV Bogatsky Physicochem, UA-65080 Odessa, Ukraine

[2] Kazan Fed Univ, AM Butlerov Inst Chem, Kazan 420008, Russia

[3] Univ Strasbourg, Lab Chemoinformat, F-67000 Strasbourg, France

来源：

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | 2013年 / 27卷 / 08期

关键词：

Chemical space; Drug-like chemical space; Graphs enumeration; ENUMERATION; DISCOVERY; DIVERSITY; CHEMISTRY; UNIVERSE; ISOMERS; METHANE; DESIGN; NUMBER;

D O I：

10.1007/s10822-013-9672-4

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The goal of this paper is to estimate the number of realistic drug-like molecules which could ever be synthesized. Unlike previous studies based on exhaustive enumeration of molecular graphs or on combinatorial enumeration preselected fragments, we used results of constrained graphs enumeration by Reymond to establish a correlation between the number of generated structures (M) and the number of heavy atoms (N): logM = 0.584 x N x logN + 0.356. The number of atoms limiting drug-like chemical space of molecules which follow Lipinsky's rules (N = 36) has been obtained from the analysis of the PubChem database. This results in M a parts per thousand 10(33) which is in between the numbers estimated by Ertl (10(23)) and by Bohacek (10(60)).

引用

页码：675 / 679

页数：5

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