2019 SIAM Conference on Computational Science and Engineering | Spokane, WA
Date: February 28, 2019
Speaker: Jonathan Allen, PhD
Title: Accelerating Therapeutics for Opportunities in Medicine
Abstract: Accelerating Therapeutics for Opportunities in Medicine (ATOM) is a consortium, which aims to accelerate drug discovery using large scale computational simulations and modeling to guide the design process in order to reduce the number of costly experiments required validation. Efforts are underway to build a computational framework for predicting drug-like properties of molecules using a large collection of experimental pharmaceutical data supplemented with molecular simulations. Models are being designed and scaled to screen large collections of compounds using DOE high performance computers. A particularly challenging aspect of the project is to develop models that accurately predict on novel parts of the chemical space. The talk will focus on strategies for representing statistical model uncertainty and use of the model’s latent space to evaluate domain of applicability metrics to determine, which new molecules can be evaluated using existing models and where new experimental data is needed.