Supplementary Files FiC

Python, PMZ, and SMI files of 1) the in-house version of the script Fragmenter, 2) the overlapping pairs of pharmacophore models generated for each protein included in the study, and 3) a batch of the extensive fragments (EXT), non-extensive fragments (NON) and original parent natural products (NPs) before and after the pharmacophore-based VS, respectively.

本数据集包含对应以下三类内容的Python、PMZ及SMI格式文件：1）脚本Fragmenter (Fragmenter) 的内部定制版本；2）本研究中针对每一种纳入研究的靶蛋白所生成的药效团模型 (pharmacophore model) 重叠对；3）一批分别为基于药效团的虚拟筛选 (virtual screening, VS) 前的大规模片段 (EXT)、虚拟筛选前的非大规模片段 (NON) 以及虚拟筛选后的原始母核天然产物 (NPs) 的文件。