Computational Biology & Chemistry

An important aspect of the new vision for drug discovery at the UPDDI is the permeation of computational tools for integrating omics data, inferring disease mechanisms, identifying targets, analyzing drug-target interactions and developing strategies to advance novel chemical series. In addition to the UPDDI’s internal resources, we have access to computational facilities in the Department of Computational and Systems Biology (DCSB), the Center for Research Computing (CRC), and the Pittsburgh Supercomputing Center (PSC).

The available DCSB hardware includes nearly 3200 CPU cores in a 139 node cluster with 11 TB memory and 411 TB storage, as well as a cluster of 121 GPUs.

The CRC maintains 4 CPU clusters with 12000 CPU cores total, and 1 GPU cluster containing 102 total GPU cores.

The PSC houses three supercomputers, including Bridges and Anton, a dedicated molecular dynamics supercomputer built by D. E. Shaw Research.

Through these resources, our researchers have access to a wide range of free and licensed scientific software, including NAMD, GROMACS, Amber, Gaussian, Matlab and tools from OpenEye and Schrodinger. The Health Sciences Library System additionally provides access to biomedical analysis tools, such as Qiagen’s CLC and Ingenuity suites.