Well-curated Virtual High-Throughput Screening Results from PubChem Database

Introduction: These are nine well-curated high-throughput screening (HTS) datasets originally from PubChem database. The original primary screen data from PubChem database is performed without duplicates, and the cutoff is often set loose to minimize the false negative rates. Hence that contains a high false positive rate. Therefore each dataset is carefully collated through confirmation screens to validate active compounds in this work. The curation process is documented in Butkiewicz, Mariusz, et al. \"Benchmarking ligand-based virtual High-Throughput Screening with the PubChem database.\" Molecules 18.1 (2013): 735-756. Features: At least 150 confirmed active compounds present Diverse target classes Realistic (large number and highly imbalanced label) Dataset Info: Protein Target Class | PubChem AID | Protein Target | Total # of Molecules| # of Active Molecules GPCR | 435008 | Orexin1 Receptor | 218,158 | 233 GPCR | 1798 | M1 Muscarinic Receptor Agonists | 61,833 | 187 GPCR | 435034 | M1 Muscarinic Receptor Antagonists | 61,756 | 362 Ion Channel | 1843 | Potassium Ion Channel Kir2.1 | 301,493 | 172 Ion Channel | 2258 | KCNQ2 Potassium Channel | 302,405 | 213 Ion Channel | 463087 | Cav3 T-type Calcium Channels | 100,875 | 703 Transporter | 488997 | Choline Transporter | 302,306 | 252 Kinase | 2689 | Serine/Threonine Kinase 33 | 319,792 | 172 Enzyme | 485290 | Tyrosyl-DNA Phosphodiesterase | 341,365 | 281