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

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 R...

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Bibliographic Details
Published in:Journal of computer-aided molecular design 2013-08, Vol.27 (8), p.675-679
Main Authors: Polishchuk, P. G., Madzhidov, T. I., Varnek, A.
Format: Article
Language:English
Subjects:
Algorithms
Animal Anatomy
Atomic properties
CAD
Chemical compounds
Chemical Sciences
Cheminformatics
Chemistry
Chemistry and Materials Science
Computer aided design
Computer Applications in Chemistry
Databases, Pharmaceutical
Histology
Molecular Structure
Morphology
Pharmaceutical Preparations - chemistry
Physical Chemistry
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Summary: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 ): log M  = 0.584 ×  N  × log N  + 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  ≈ 10 33 which is in between the numbers estimated by Ertl (10 23 ) and by Bohacek (10 60 ).
ISSN:0920-654X
1573-4951
DOI:10.1007/s10822-013-9672-4