Molecular Design and Chemical Biology, Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd , Grenzacherstrasse 124, CH-4070 Basel, Switzerland.
Center for Bioinformatics, University of Hamburg , Bundesstrasse 43, D-20146 Hamburg, Germany.
J Chem Inf Model. 2016 Jan 25;56(1):1-5. doi: 10.1021/acs.jcim.5b00522. Epub 2015 Dec 17.
The Torsion Library contains hundreds of rules for small molecule conformations which have been derived from the Cambridge Structural Database (CSD) and are curated by molecular design experts. The torsion rules are encoded as SMARTS patterns and categorize rotatable bonds via a traffic light coloring scheme. We have systematically revised all torsion rules to better identify highly strained conformations and minimize the number of false alerts for CSD small molecule X-ray structures. For this new release, we added or substantially modified 78 torsion patterns and reviewed all angles and tolerance intervals. The overall number of red alerts for a filtered CSD data set with 130 000 structures was reduced by a factor of 4 compared to the predecessor. This is of clear advantage in 3D virtual screening where hits should only be removed by a conformational filter if they are in energetically inaccessible conformations.
扭转库包含了数百条小分子构象规则，这些规则是从剑桥结构数据库（CSD）中提取出来的，并由分子设计专家进行了整理。扭转规则被编码为 SMARTS 模式，并通过交通灯着色方案对可旋转键进行分类。我们已经系统地修订了所有的扭转规则，以更好地识别高度应变的构象，并减少对 CSD 小分子 X 射线结构的错误警报数量。在这个新版本中，我们添加或大量修改了 78 个扭转模式，并重新审查了所有角度和公差区间。与上一版本相比，经过过滤的包含 130000 个结构的 CSD 数据集的红色警报总数减少了 4 倍。这在 3D 虚拟筛选中具有明显的优势，因为只有在能量上不可接近的构象中，构象过滤器才应该去除命中。
