Evaluation of QSAR Equations for Virtual Screening.

ABSTRACT: Quantitative Structure Activity Relationship (QSAR) models can inform on the correlation between activities and structure-based molecular descriptors. This information is important for the understanding of the factors that govern molecular properties and for designing new compounds with favorable properties. Due to the large number of calculate-able descriptors and consequently, the much larger number of descriptors combinations, the derivation of QSAR models could be treated as an optimization problem. For continuous responses, metrics which are typically being optimized in this process are related to model performances on the training set, for example, R2 and QCV2. Similar metrics, calculated on an external set of data (e.g., QF1/F2/F32), are used to evaluate the performances of the fina

SUBMITTER: Spiegel J 

PROVIDER: S-EPMC7672587 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature