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.
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: J V Vermaas; N Trebesch; C G Mayne; S Thangapandian; M Shekhar; P Mahinthichaichan; J L Baylon; T Jiang; Y Wang; M P Muller; E Shinn; Z Zhao; P-C Wen; E Tajkhorshid Journal: Methods Enzymol Date: 2016-07-11 Impact factor: 1.600
Authors: Petra Schneider; W Patrick Walters; Alleyn T Plowright; Norman Sieroka; Jennifer Listgarten; Robert A Goodnow; Jasmin Fisher; Johanna M Jansen; José S Duca; Thomas S Rush; Matthias Zentgraf; John Edward Hill; Elizabeth Krutoholow; Matthias Kohler; Jeff Blaney; Kimito Funatsu; Chris Luebkemann; Gisbert Schneider Journal: Nat Rev Drug Discov Date: 2019-12-04 Impact factor: 84.694