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An Advanced Computational Tool for Drug Discovery




BI: Broad Institute

Faculty Supervisor:

Eric Lander

Faculty email:


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If interested, please send CV to Arthur J. Campbell. arthurc@broadinstitute.org

Project Description

Structure-based drug discovery (SBDD) has been the major driving force in recent decades of drug discovery endeavor integrating rationales from scientists in chemistry, life science and computational scientists. The development of advanced tools in evaluating the structure and energy information from the computational chemistry perspective is both crucial and intriguing given the enormous computational power available. In our computer-aided drug discovery group, we are incorporating Free Energy Perturbation (FEP) calculation methods to examine and predict candidate drug molecules. We are looking for an enthusiastic student to design a web portal that automates the FEP process for individual users. The student is expected to integrate multiple protocols on the website with programming and web development skills. In addition, the project offers exposure to the core ideas of SBDD and opportunities to work with a variety of scientists. The outcome of the project will benefit a large group of scientists in the community and in return provide the student invaluable experience in developing a career in computational chemistry and beyond. Please note that this UROP can be done remotely.


Experience in web development (HTML, CSS and JavaScript), Basic knowledge of frameworks (Flask or Django), Experience in one of the programming languages (Python is preferred).