KLSD: A Curated Kinase–Ligand Database Mapping Selectivity Landscapes and Polypharmacology
Abstract
Herein, we present a database, KLSD, which is a curated resource of 787 213 small-molecule kinase inhibitors annotated with 1.8 M quantitative activity records across 428 human kinases, emphasizing selectivity and polypharmacology. Moreover, we introduce a dual-task ensemble that simultaneously regresses pAct and computes selectivity scores. The core is a multibranch residual multilayer perceptron (MLP) whose branches are kinase-specific; this is augmented by SVM, RF, XGBoost, CNN, GCN, GAT, RGCN and VAE-enhanced graph nets. Continuous potency labels replace categorical classes to improve resolution. Benchmarked on the JAK family (JAK1/2/3, TYK2), the ensemble achieves classification accuracies of ≥0.84 for each kinase and 0.98 overall, demonstrating strong generalizability. KLSD and models are freely available at http://ai.njucm.edu.cn:8080.
Fields of Study & Subjects
Computational Drug Discovery Methods
Melanoma and MAPK Pathways
Chronic Myeloid Leukemia Treatments
Publication details
- Journal / source
- ACS Omega
- Publisher
- American Chemical Society (ACS)
- Volume
- 11
- Issue
- 9
- Pages
- 14821–14834
- Publication date
- 23 February 2026
- Language
- EN