DOCKweb: a web-based GUI platform for molecular modeling with DOCK6

Virtual screening (VS) and de novo design (DN) are powerful computational approaches used to identify and refine potential drug-lead candidates against clinically relevant targets. However, many software programs used for VS and DN, including our codebase DOCK6, can be difficult to use and deploy for users lacking experience with command-line environments. To make such tools easier to use, we are developing a full-stack web application, termed DOCKweb, to help streamline the DOCK6 experience for users of all skill levels. As outlined in this work, we employed web-based tools such as React.js and Express.js to develop an online interactive graphical user-interface (GUI), streamlining key setup procedures and submission of DOCK6 calculations. Importantly, the DOCKweb GUI eliminates the need for users to download and compile their own version of the program. Further, calculations submitted through DOCKweb are currently executed at the Texas Advanced Computer Center (TACC) which removes the requirement that users need access to a local supercomputer.