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- Title
Size estimation of chemical space: how big is it?
- Authors
Drew, Kurt L. M.; Baiman, Hakim; Khwaounjoo, Prashanna; Yu, Bo; Reynisson, Jóhannes
- Abstract
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.
- Subjects
ORGANIC compounds; ATOMS; EXPONENTIAL functions; BIOAVAILABILITY; MOLECULES
- Publication
Journal of Pharmacy & Pharmacology, 2012, Vol 64, Issue 4, p490
- ISSN
0022-3573
- Publication type
Article
- DOI
10.1111/j.2042-7158.2011.01424.x