Size estimation of chemical space: how big is it?

作者：Drew Kurt L M; Baiman Hakim; Khwaounjoo Prashanna; Yu Bo; Reynisson Johannes^*

来源：Journal of Pharmacy and Pharmacology, 2012, 64(4): 490-495.

DOI：10.1111/j.2042-7158.2011.01424.x

• drug characterisation studies
• other topics

Objectives To estimate the size of organic chemical space and its sub-regions, i.e. drug-like chemical space and known drug space (KDS). %26lt;br%26gt;Methods Analysis of the growth of organic compounds as a function of their carbon atoms based on a power f(x) = A B, C = x) and an exponential 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. %26lt;br%26gt;Key findings The power 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. %26lt;br%26gt;Conclusions The values here aremuch 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 tomore refined predictions.

• 出版日期2012-4