Identification of Novel Urease Inhibitors by High-Throughput Virtual and in Vitro Screening

[摘要]：Ureases are important in both agriculture and human health. Bacterial ureases are directly involved in many farm-field problems and pathological conditions. Here, we report a structure-based virtual screening of an in-house compound bank of about 6000 molecular entities by computational docking and binding free energy calculations followed by in vitro screening. Applied protocol leads to the identification of novel urease inhibitors, which can serve as starting points for structural optimization.

[全文传递流程]：

一般上传文献全文的时限在1个工作日内