Document Detail


Size estimation of chemical space: how big is it?
MedLine Citation:
PMID:  22420655     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
Objectives  To estimate the size of organic chemical space and its sub-regions, i.e. drug-like chemical space and known drug space (KDS). Methods  Analysis of the growth of organic compounds as a function of their carbon atoms based on a power function (f(x) = A×B, C = x) and an exponential function (f(x) = AeBx). Also, the statistical distribution of KDS and drug-like chemical space (drugs with good oral-bioavailability) based on their carbon atom count was used to deduce their size. Key findings  The power function (f(x) = A×B, C = x) gives a superior fit to the growth of organic compounds leading to an estimate of 3.4 × 109 populating chemical space. KDS is predicted to be 2.0 × 106 molecules and drug-like chemical space is calculated to be 1.1 × 106 compounds. Conclusions  The values here are much smaller than previously reported. However, the numbers are large but not astronomical. A clear rationale on how we reach these numbers is given, which hopefully will lead to more refined predictions.
Authors:
Kurt L M Drew; Hakim Baiman; Prashanna Khwaounjoo; Bo Yu; Jóhannes Reynisson
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Publication Detail:
Type:  Journal Article     Date:  2011-12-29
Journal Detail:
Title:  The Journal of pharmacy and pharmacology     Volume:  64     ISSN:  2042-7158     ISO Abbreviation:  J. Pharm. Pharmacol.     Publication Date:  2012 Apr 
Date Detail:
Created Date:  2012-03-16     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0376363     Medline TA:  J Pharm Pharmacol     Country:  England    
Other Details:
Languages:  eng     Pagination:  490-5     Citation Subset:  IM    
Copyright Information:
© 2011 The Authors. JPP © 2011 Royal Pharmaceutical Society.
Affiliation:
School of Chemical Sciences, The University of Auckland, Auckland, New Zealand.
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