DPubChem: a web tool for QSAR modeling and high-throughput virtual screening.

ABSTRACT: High-throughput screening (HTS) performs the experimental testing of a large number of chemical compounds aiming to identify those active in the considered assay. Alternatively, faster and cheaper methods of large-scale virtual screening are performed computationally through quantitative structure-activity relationship (QSAR) models. However, the vast amount of available HTS heterogeneous data and the imbalanced ratio of active to inactive compounds in an assay make this a challenging problem. Although different QSAR models have been proposed, they have certain limitations, e.g., high false positive rates, complicated user interface, and limited utilization options. Therefore, we developed DPubChem, a novel web tool for deriving QSAR models that implement the state-of-the-art machine-learn

SUBMITTER: Soufan O 

PROVIDER: S-EPMC6002400 | biostudies-literature | 2018 Jun

REPOSITORIES: biostudies-literature