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 Biolog (DCSB), the Center for Research Computing (CRC), and the Pittsburgh Supercomputing Center (PSC). 

The available DCSB hardware includes a large number of computers to conduct its research in an efficient and effective manner.  These computers include high-end workstations in the offices and a number of rack-mounted Linux clusters at the NOC.  The clusters are for running complex simulations, models, and computations that take a long time to complete or can run in parallel across nodes. 

The CRC maintains different types of hardware for various advanced computing needs. 

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.