Protein tunnels play an essential role in transporting small molecules into the active sites of enzymes. Tunnels' geometrical and physico-chemical properties influence the transport process. The tunnels are attractive hot spots for protein engineering and drug development. However, studying the ligand binding and unbinding using experimental techniques is challenging, while in silico methods come with their limitations, especially in the case of resource-demanding virtual screening pipelines. CaverWeb 1.2 is a new version of the web server combining the capabilities for the detection of protein tunnels with the calculation of the ligand trajectories. The new version of the CaverWeb server was expanded with the ability to fetch novel ligands from the Integrated Database of Small Molecules (IDSM) and with the fully automated virtual screening pipeline allowing for the fast evaluation of the predefined set of over 4,300 FDA-approved drugs. The virtual screening pipeline is accompanied by a comprehensive user interface, making it a viable service for the broader spectrum of companies and the academic user community. The web server is freely available for academic use at https://loschmidt.chemi.muni.cz/caverweb.

蛋白质隧道在将小分子转运到酶的活性位点中起着至关重要的作用。隧道的几何和物理化学特性影响运输过程。这些隧道是蛋白质工程和药物开发的有吸引力的热点。然而，使用实验技术研究配体结合和解除结合具有挑战性，而在计算机中方法有其局限性，尤其是在需要资源的虚拟筛选管道的情况下。CaverWeb 1.2 是网络服务器的新版本，结合了蛋白质隧道检测和配体轨迹计算功能。新版本的 CaverWeb 服务器得到了扩展，能够从小分子综合数据库 (IDSM) 中获取新的配体，并具有全自动虚拟筛选管道，可以快速评估 4,300 多种 FDA 批准的预定义药物集. 虚拟筛选管道伴随着一个全面的用户界面，使其成为更广泛的公司和学术用户社区的可行服务。Web 服务器可免费用于学术用途，网址为 https://loschmidt.chemi.muni.cz/caverweb。