Ontology highlight
ABSTRACT:
SUBMITTER: Cuesta SA
PROVIDER: S-EPMC7923184 | biostudies-literature | 2021 Feb
REPOSITORIES: biostudies-literature
Cuesta Sebastián A SA Mora José R JR Márquez Edgar A EA
Molecules (Basel, Switzerland) 20210219 4
Coronavirus desease 2019 (COVID-19) is responsible for more than 1.80 M deaths worldwide. A Quantitative Structure-Activity Relationships (QSAR) model is developed based on experimental pIC<sub>50</sub> values reported for a structurally diverse dataset. A robust model with only five descriptors is found, with values of R<sup>2</sup> = 0.897, Q<sup>2</sup><sub>LOO</sub> = 0.854, and Q<sup>2</sup><sub>ext</sub> = 0.876 and complying with all the parameters established in the validation Tropsha's ...[more]