MO-MEMES: A method for accelerating virtual screening using multi-objective Bayesian optimization.

ABSTRACT: The pursuit of potential inhibitors for novel targets has become a very important problem especially over the last 2 years with the world in the midst of the COVID-19 pandemic. This entails performing high throughput screening exercises on drug libraries to identify potential "hits". These hits are identified using analysis of their physical properties like binding affinity to the target receptor, octanol-water partition coefficient (LogP) and more. However, drug libraries can be extremely large and it is infeasible to calculate and analyze the physical properties for each of those molecules within acceptable time and moreover, each molecule must possess a multitude of properties apart from just the binding affinity. To address this problem, in this study, we propose an extension to the Ma

SUBMITTER: Mehta S 

PROVIDER: S-EPMC9537730 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature