Size estimation of chemical space: how big is it?
Size estimation of chemical space: how big is it?
复制标题
DOI：
10.1111/j.2042-7158.2011.01424.x
复制
发表时间：
2012-04-01
影响因子：
3.3
通讯作者：
Reynisson, Johannes
中科院分区：
文献类型：
--
作者：
Drew, Kurt L. M.;Baiman, Hakim;Reynisson, Johannes
目的估算有机化学空间及其子区域的大小，即类药物化学空间和已知药物空间（KDS）。方法基于幂函数（f(x) = a B, C = x）和指数函数（f(x) = AeBx）分析有机化合物的生长与碳原子的关系。同时，利用基于碳原子数的KDS和药物样化学空间（具有良好口服生物利用度的药物）的统计分布来推断它们的大小。幂函数（f(x) = A B, C = x）对有机化合物的生长具有很好的拟合性，因此估计化学空间的填充量为3.4 109。KDS预测为2.0 106个分子，类药物化学空间计算为1.1 106个化合物。结论：该数值远小于先前报道的数值。然而，这个数字很大，但不是天文数字。对于我们如何达到这些数字给出了一个明确的理由，希望这将导致更精确的预测。
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 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.