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

Polishchuk, P.; Madzhidov, T.; Varnek, A.

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 which is in between the numbers estimated by Ertl (10) and by Bohacek (10).

GEODATABASES; GRAPHIC methods; LISTS; MOLECULAR models; CHEMICALS; CHEMICAL reactions

Journal of Computer-Aided Molecular Design, 2013, Vol 27, Issue 8, p675

0920-654X

Academic Journal

10.1007/s10822-013-9672-4