title: Curating and Preparing High-Throughput Screening Data for Quantitative Structure-Activity Relationship Modeling.
abstract: Publicly available bioassay data often contains errors. Curating massive bioassay data, especially high-throughput screening (HTS) data, for Quantitative Structure-Activity Relationship (QSAR) modeling requires the assistance of automated data curation tools. Using automated data curation tools are beneficial to users, especially ones without prior computer skills, because many platforms have been developed and optimized based on standardized requirements. As a result, the users do not need to extensively configure the curation tool prior to the application procedure. In this chapter, a freely available automatic tool to curate and prepare HTS data for QSAR modeling purposes will be described.
authors: Department of Chemistry, Rutgers Center for Computational and Integrative Biology, Rutgers University, 315 Penn Street, Camden, NJ, 08102, USA.
authors: Marlene T
authors: MT
authors: Kim
authors: Department of Chemistry, Rutgers Center for Computational and Integrative Biology, Rutgers University, 315 Penn Street, Camden, NJ, 08102, USA.
authors: Wenyi
authors: W
authors: Wang
authors: Multicase Inc., Beachwood, OH, USA.
authors: Alexander
authors: A
authors: Sedykh
authors: Department of Chemistry, Rutgers Center for Computational and Integrative Biology, Rutgers University, 315 Penn Street, Camden, NJ, 08102, USA. hao.zhu99@rutgers.edu.
authors: Hao
authors: H
authors: Zhu
mesh_terms: D000465:Algorithms; D016477:Artifacts; D002460:Cell Line; D002470:Cell Survival / Q000187:drug effects; D066289:Data Curation / Q000379:methods*; D004305:Dose-Response Relationship, Drug; D057166:High-Throughput Screening Assays / Q000592:standards*; D006801:Humans; D015233:Models, Statistical; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results; D012984:Software; D015262:Xenobiotics / Q000633:toxicity*
chemical_list: D015262:Xenobiotics
keywords: Chemical structures; Computational modeling; Data curation; QSAR