Raymond John W, Willett Peter
Pfizer Global Research and Development, Ann Arbor Laboratories, 2800 Plymouth Road, Ann Arbor, Michigan 48105, USA.
J Chem Inf Comput Sci. 2003 May-Jun;43(3):908-16. doi: 10.1021/ci034002p.
This paper describes a method for calculating the similarity between pairs of chemical structures represented by 3D molecular graphs. The method is based on a graph matching procedure that accommodates conformational flexibility by using distance ranges between pairs of atoms, rather than fixing the atom pair distances. These distance ranges are generated using triangle and tetrangle bound smoothing techniques from distance geometry. The effectiveness of the proposed method in retrieving other compounds of like biological activity is evaluated, and the results are compared with those obtained from other, 2D-based methods for similarity searching.
本文描述了一种计算由3D分子图表示的化学结构对之间相似度的方法。该方法基于一种图匹配程序，该程序通过使用原子对之间的距离范围来适应构象灵活性，而不是固定原子对距离。这些距离范围是使用距离几何中的三角形和四边形边界平滑技术生成的。评估了所提出方法在检索具有相似生物活性的其他化合物方面的有效性，并将结果与从其他基于二维的相似性搜索方法获得的结果进行了比较。
