Leach A R, Green D V, Hann M M, Judd D B, Good A C
Medicines Research Centre, Glaxo Wellcome Research & Development, Stevenage, Hertfordshire, UK.
J Chem Inf Comput Sci. 2000 Sep-Oct;40(5):1262-9. doi: 10.1021/ci0003855.
Gridding and partitioning (GaP) is a computational method for the classification and selection of monomers for combinatorial libraries. The molecules are described in terms of the pharmacophoric groups they contain and where those pharmacophoric groups can be located in three-dimensional space. The approach involves a detailed conformational analysis of each molecule. This conformational analysis is done within a common coordinate frame, thus enabling the monomers to be compared. The use of a partitioned space is central to this particular application as it facilitates the identification of regions of space which are not well represented by existing compounds. Several ways to extend the use of partitioned pharmacophore spaces are described. Applications of the approach in monomer acquisition and in library design are outlined.
网格化与分区（GaP）是一种用于组合文库单体分类和选择的计算方法。分子是根据它们所含的药效基团以及这些药效基团在三维空间中可能的位置来描述的。该方法涉及对每个分子进行详细的构象分析。这种构象分析是在一个共同的坐标框架内完成的，从而能够对单体进行比较。使用分区空间对于这个特定应用至关重要，因为它有助于识别现有化合物未能很好呈现的空间区域。文中描述了几种扩展分区药效基团空间使用的方法。概述了该方法在单体获取和文库设计中的应用。
