Ontology highlight
ABSTRACT:
SUBMITTER: Grear T
PROVIDER: S-EPMC7895977 | biostudies-literature | 2021 Feb
REPOSITORIES: biostudies-literature
Grear Tyler T Avery Chris C Patterson John J Jacobs Donald J DJ
Scientific reports 20210219 1
Identifying mechanisms that control molecular function is a significant challenge in pharmaceutical science and molecular engineering. Here, we present a novel projection pursuit recurrent neural network to identify functional mechanisms in the context of iterative supervised machine learning for discovery-based design optimization. Molecular function recognition is achieved by pairing experiments that categorize systems with digital twin molecular dynamics simulations to generate working hypoth ...[more]