It's all in the Structure: Transforming drug design by bringing together molecular simulations and machine learning

Lead Research Organisation: University of Warwick
Department Name: Physics

Abstract

The solubility of pharmaceutical drugs determines to what extent they can be absorbed. Machine learning algorithms can predict the solubility of novel drugs without the need of actually synthetizing them - thus saving substantial time and money. However, we currently infer solubility from the structure of single molecules in vacuum - a sub-optimal approach ignoring interatomic interactions. This project, supported by AstraZeneca, will address this pitfall by generating three-dimensional molecular models of crystalline drugs polymorphs and simulate their dissolution by means of enhanced sampling simulations. These results will be used to construct a machine learning framework that will unravel the atomistic origins of drugs solubility.

Publications

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Studentship Projects

Project Reference Relationship Related To Start End Student Name
EP/S022848/1 01/04/2019 30/09/2027
2437130 Studentship EP/S022848/1 05/10/2020 04/10/2024 Huan Pong Tseng