Cramer R D, Clark R D, Patterson D E, Ferguson A M
Tripos Inc., St. Louis, Missouri 63144, USA.
J Med Chem. 1996 Aug 2;39(16):3060-9. doi: 10.1021/jm960291f.
The comparative molecular field analysis steric field of a single "topomeric" conformer is introduced as a molecular diversity descriptor particularly useful for combinatorial chemistry involving variations around a fixed "core". Using this new descriptor, 736 commercially available thiols are divided into 231 bioisosteric clusters, whose compositions agree at least as well with medicinal chemical experience and intuition as do clusters derived from Tanimoto differences between 2D fragment occurrences. However, in practice topomeric steric fields complement 2D fingerprints, being the two most frequently useful descriptors yet found for neighborhood-based design of combinatorial libraries.
引入单个“拓扑异构体”构象体的比较分子场分析空间场作为一种分子多样性描述符，它对于涉及围绕固定“核心”变化的组合化学特别有用。使用这个新的描述符，736种市售硫醇被分为231个生物电子等排体簇，其组成与药物化学经验和直觉的相符程度至少与基于二维片段出现频率的Tanimoto差异所衍生的簇相同。然而，在实践中，拓扑空间场补充了二维指纹，是目前发现的用于基于邻域设计组合库的两个最常用的描述符。
