 |
Mesa Analytics Suite |
| Chemical Information System Software | |
| The Mesa Analytics Software Suite is a collection of application modules for chemical information system research. The application modules can be used for drug discovery research, chemical compound library design, drug lead optimization, and related cheminformatics activities. The Mesa Analytics Suite is often used for clustering results from virtual high-throughput screens, compound library design and diversity analysis, chemical compound acquisition, lead hopping, and cluster analysis. | |
| Usage | |
| The Mesa Analytics application modules are available on the Bioinformatics cluster. To get an account on the cluster please see the Accounts page or contact Richard Casey below. | |
| On the cluster, the application modules can be accessed in the directory: "/common/mesa/CSU" If you are using the Bash shell, enter the following at the command prompt or include this line in the ".bash_profile" file in your home directory: "export PATH=/common/mesa/CSU:$PATH" If you include this line in the ".bash_profile" file, be sure to "source" the file by entering the command: "source .bash_profile" You can then use the application modules as described in the documentation below. |
|
| Documents | |
| Documentation for the Mesa Analytics Suite is available in the documents webpage. | |
| Mesa Analytics Website | |
| For more information about the Mesa Analytics Suite, visit the Mesa Analytics vendor website | |
| For more information contact: | |
| Richard Casey, PhD | |
| Ph: 970-491-8568 | |
| Cell: 970-980-5975 | |
| Email: richard.casey@colostate.edu | |
| Drug Discovery | |
| Several research labs at CSU are using the Bioinformatics cluster for drug discovery research. Virtual high-throughput screens (vHTS) are used to identify potential drug lead compounds. The screens typically yield several hundred compounds, which are examined further in experimental studies. Mesa Analytics software is used to cluster compounds by various molecular descriptors. Compounds within clusters are then examined as a group for drug-like activity. | |
 |
 |
| Fig. 1: FabI (E. coli enoyl reductase-NAD+; gold) with embedded inhibitor Structure2547 (grey). Structure2547 was identified from the Harvard Screening Library in a virtual high-throughput screening campaign conducted on the Bioinformatics cluster. | Fig. 2: 3D depiction of Structure2547 from the Harvard Screening Library. |
 |
 |
| Fig. 3: Analogs of Structure2547 identified by Mesa Analytics clustering algorithms. | Fig. 4: 3D overlay of Structure2547 and related clustered compounds. The compounds in this cluster are examined as a group for drug-like activity. |