Computational biology is an interdisciplinary field that develops and applies computational techniques to solve biological problems. It entails close interaction between biological scientists, bioinformaticians, computer scientists, mathematicians, statisticians, physicists and researchers in other related disciplines. The role of computational biology has become increasingly central to developments in the biological sciences.

Within the ISMB, there are many computational biology PIs with access to dedicated computational resources, such as clusters and GPU servers. Key research areas include structural bioinformatics, genomics, molecular simulations and immunoinformatics.