-
Notifications
You must be signed in to change notification settings - Fork 32
CADDSuite
cschaerfe edited this page Jul 8, 2015
·
6 revisions
CADDSuite is a toolbox offering modular tools for most commonly used tasks in the field of computer-aided drug design (CADD) such as Ligand- and Protein preparation, Docking, and QSAR. These tools have the same interface and can be used to create CADD workflows.
CADDSuite can be installed by cloning the BALL repository and following the a slightly modified build procedure
- Docking Workflows How to perform docking simulations using the CADDSuite
- Rescoring How to rescore docking results using the CADDSuite
- Parallelization How to parallelize the CADDSuite simulations on your system
- QSAR Workflows How to explore quantitative structure-activity relationships using the CADDSuite
- Access to the molecular database MolDB How to use the molecular database interface MolDB implemented in the CADDSuite
- Analysis Steps How to analyse QSAR and docking results with tools provided by the CADDSuite