Ranking-Oriented Quantitative Structure-Activity Relationship Modeling Combined with Assay-Wise Data Integration.

ABSTRACT: In ligand-based drug design, quantitative structure-activity relationship (QSAR) models play an important role in activity prediction. One of the major end points of QSAR models is half-maximal inhibitory concentration (IC₅₀). Experimental IC₅₀ data from various research groups have been accumulated in publicly accessible databases, providing an opportunity for us to use such data in predictive QSAR models. In this study, we focused on using a ranking-oriented QSAR model as a predictive model because relative potency strength within the same assay is solid information that is not based on any mechanical assumptions. We conducted rigorous validation using the ChEMBL database and previously reported data sets. Ranking support vector machine (ranking-SVM) models trained

SUBMITTER: Matsumoto K 

PROVIDER: S-EPMC8154010 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature