Nadya Williams from NBCR announces:

The National Biomedical Computation Resource at University of California, San Diego is pleased to announce the availability of Autodock and MGL Rolls for Rocks clusters version 4.1.

The Autodock is a suite of automated docking tools that are designed to predict how small molecules bind to a receptor of known 3D structure. The Autodock Roll provides Autodock deployment and integration on Rocks clusters. More information about Autodock can be found at here. This Autodock Roll contains Autodock version 3.0.5. The Autodock Roll can be downloaded from the NBCR site. Roll documentation including installation and usage information is available here.

The MGL system provides GUI-based tools for describing and viewing molecules and their interactions. The MGL Roll provides MGL tools deployment and integration on Rocks clusters. More information about MGL tools can be found at here. This MGL Roll contains MGL tools version 1.3.alpha2. The MGL Roll can be downloaded from the NBCR site. Roll documentation including installation and usage information is available at here.

Questions or comments may be directed to Nadya Williams (nadya@sdsc.edu)