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

• Published in: Scientific reports Vol. 8; no. 1; pp. 9110 - 10
• Main Authors: Soufan, Othman, Ba-alawi, Wail, Magana-Mora, Arturo, Essack, Magbubah, Bajic, Vladimir B.
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 14.06.2018; Nature Publishing Group
• Subjects: 101/47; 631/154; 631/154/1435/2418; Bioassays; Chemical compounds; High-throughput screening; Humanities and Social Sciences; Learning algorithms; multidisciplinary; Niemann-Pick disease; Science; Science (multidisciplinary); Structure-activity relationships

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-a...