Mary Pitman, a postdoc in the Mobley Lab, recently received a fellowship from the Molecular Sciences Software Institute (MolSSI). The MolSSI Fellowship recognizes advanced graduate students and postdoc pursuing the development of software infrastructure, middleware, and frameworks that will benefit the broader field of computational molecular sciences, including biomolecular and macromolecular simulation, quantum chemistry, and materials science.
MolSSI software fellows receive specialized training in state-of-the-art software design principles and tools. Each fellow is assigned a mentor among the Institute’s Software Scientists, who oversee their software development efforts and training.
The MolSSI fellowship will support Pitman’s research to bring early-stage drug development into the 21st century.
“When researchers try to discover new drugs, they need to filter through numerous chemical ideas,” says Pitman. “Computer simulations are a powerful tool to help that decision process; however, to get accurate predictions and use resources well, many decisions have to be made about what drugs to compare and how. The software I am developing, Optimal LOMAP, automates this process for researchers through mathematical modeling and statistics.”
Each step of the drug discovery process is complex, and the number of options a researcher needs to pick between when planning computational experiments for drug discovery can easily become astronomical. Pitman hopes her software will mitigate this problem to save time, money, and resources.
“Incorrect predictions made during computational screening could cause expensive mistakes and poor drug candidates,” explains Pitman. “My hope is that Optimal LOMAP will make this early stage of drug discovery more tractable. We’ve also worked out some mathematical details on how to design experiments that I hope will improve research beyond this software.”
Pitman recently celebrated her one-year anniversary as a post-doc in the Mobley Lab which is overseen by David Mobley, professor of pharmaceutical sciences at the UCI School of Pharmacy & Pharmaceutical Sciences.
The Mobley Lab focuses on applying computational and theoretical methods to understand and quantitatively predict fundamental biological processes such as protein-ligand binding, solvation, and solubility. They seek to provide an atomically detailed understanding of these processes at a level of accuracy that can be useful in industrial applications.
“Mary Pitman is an ideal candidate for this fellowship,” says Mobley. “Her strong quantitative background and diverse skill set make her an ideal fit for this work, which lies at the interface of mathematics, programming, chemistry and pharmaceutical drug discovery. The project is of broad interest and importance to those working in this area, including the pharmaceutical industry, so having MolSSI’s support in this work will help us deliver quality science and software that will benefit the broad scientific community and help accelerate pharmaceutical drug discovery. It’s also particularly exciting that we can deliver her work in the form of open-source software, making it freely available to all.”
“After my postdoc at UCI, I aim to lead computational research where I will implement the coding practices I am learning so that my future projects and team succeed,” says Pitman.