CADD (Computer Aided Drug Discovery) Pipeline is a workflow environment designed to support molecular dyanmics simulations and virtual screening experiments for in silico drug discovery, with a special focus on supporting the use of the Relaxed Complex Scheme. It includes web based access to applications such as NAMD, AutoDock, PDB2PQR, APBS, MGLToos and couples them in a flexible and scalable fashion through cloud computing. It is developed as a standalone application, using Vision as the backend engine for visual programming and workflow execution. The scientific applications are made accessible through CADD using Opal Web services for scalable and distributed computation (please see web services listing).
Platforms: Linux, OSX, Windows
Please acknowledge the use of NBCR software: "This project was supported by grants from the National Center for Research Resources (5P41RR008605-19) and the National Institute of General Medical Sciences (8 P41 GM103426-19) from the National Institutes of Health"