ArticleACS omega2026
KLSD: A Curated Kinase-Ligand Database Mapping Selectivity Landscapes and Polypharmacology.
Article in ACS omega, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Authors and funding
11 authors.
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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.
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