Biomedical Research Foundation, Academy of Athens, 4 Soranou Ephessiou, 11527 Athens, Greece.
Bioinformatics. 2012 Nov 15;28(22):3002-3. doi: 10.1093/bioinformatics/bts551. Epub 2012 Sep 8.
ChemBioServer is a publicly available web application for effectively mining and filtering chemical compounds used in drug discovery. It provides researchers with the ability to (i) browse and visualize compounds along with their properties, (ii) filter chemical compounds for a variety of properties such as steric clashes and toxicity, (iii) apply perfect match substructure search, (iv) cluster compounds according to their physicochemical properties providing representative compounds for each cluster, (v) build custom compound mining pipelines and (vi) quantify through property graphs the top ranking compounds in drug discovery procedures. ChemBioServer allows for pre-processing of compounds prior to an in silico screen, as well as for post-processing of top-ranked molecules resulting from a docking exercise with the aim to increase the efficiency and the quality of compound selection that will pass to the experimental test phase.
The ChemBioServer web application is available at: http://bioserver-3.bioacademy.gr/Bioserver/ChemBioServer/.
ChemBioServer 是一个可公开获取的网络应用程序，可用于有效地挖掘和筛选药物发现中使用的化学化合物。它为研究人员提供了以下功能：（i）浏览和可视化化合物及其属性，（ii）根据各种属性（如空间位阻和毒性）筛选化学化合物，（iii）应用完美匹配子结构搜索，（iv）根据理化性质对化合物进行聚类，为每个聚类提供代表性化合物，（v）构建自定义化合物挖掘管道，（vi）通过属性图量化药物发现过程中排名靠前的化合物。ChemBioServer 允许在进行虚拟筛选之前对化合物进行预处理，也允许在与对接练习相关的排名靠前的分子进行后处理，目的是提高化合物选择的效率和质量，这些化合物将进入实验测试阶段。
ChemBioServer 网络应用程序可在以下网址获取：http://bioserver-3.bioacademy.gr/Bioserver/ChemBioServer/。
