Center for Pharmaceutical Biotechnology, University of Illinois at Chicago, 60607, USA.
Drug Discov Today. 2010 Oct;15(19-20):804-11. doi: 10.1016/j.drudis.2010.08.004. Epub 2010 Aug 19.
We propose a numerical framework that permits an effective atlas-like representation of chemico-biological space based on a series of Cartesian planes mapping the ligands with the corresponding targets connected by an affinity parameter (K(i) or related). The numerical framework is derived from the concept of ligand efficiency indices, which provide a natural coordinate system combining the potency toward the target (biological space) with the physicochemical properties of the ligand (chemical space). This framework facilitates navigation in the multidimensional drug discovery space using map-like representations based on pairs of combined variables related to the efficiency of the ligands per Dalton (molecular weight or number of non-hydrogen atoms) and per unit of polar surface area (or number of polar atoms).
我们提出了一个数值框架，该框架基于一系列笛卡尔平面，通过将配体与相应的靶标连接起来的亲和参数（K(i)或相关参数），实现了对化学-生物学空间的有效类图谱表示。该数值框架源自配体效率指数的概念，它提供了一个自然的坐标系，将配体的效力（生物空间）与配体的物理化学性质（化学空间）结合在一起。该框架使用基于与配体每道尔顿（分子量或非氢原子数）和单位极性表面积（或极性原子数）的效率相关的对偶变量的映射表示，促进了在多维药物发现空间中的导航。
