Ontology highlight
ABSTRACT:
SUBMITTER: Mamede R
PROVIDER: S-EPMC8660842 | biostudies-literature | 2021 Dec
REPOSITORIES: biostudies-literature
Mamede Rafael R Pereira Florbela F Aires-de-Sousa João J
Scientific reports 20211209 1
Machine learning (ML) algorithms were explored for the classification of the UV-Vis absorption spectrum of organic molecules based on molecular descriptors and fingerprints generated from 2D chemical structures. Training and test data (~ 75 k molecules and associated UV-Vis data) were assembled from a database with lists of experimental absorption maxima. They were labeled with positive class (related to photoreactive potential) if an absorption maximum is reported in the range between 290 and 7 ...[more]