USRCAT virtual screening results for compound OSM-S-35 against small molecules in the PDB.

USRCAT search with one of the OSDD Malaria compounds, OSM-S-35. The SMILES strings were obtained by using chemicalize.org on the relevant OSDD blog post (http://malaria.ourexperiment.org/biological_data/6734/Biological_Activities_of_OSMS106_through_116.html). Two isomers were found for OSM-S-35 and a conformer generated for each with OpenEye's OMEGA toolkit.本研究针对OSDD疟疾化合物中的OSM-S-35开展USRCAT搜索。研究所需的SMILES（Simplified Molecular Input Line Entry System）字符串，通过chemicalize.org网站从相关OSDD博客文章（http://malaria.ourexperiment.org/biological_data/6734/Biological_Activities_of_OSMS106_through_116.html）中提取得到。经分析，OSM-S-35存在两种异构体，并借助OpenEye的OMEGA工具包为每种异构体生成了对应的构象体。