The (α, β)-k Boolean Signatures of Molecular Toxicity: Microcystin as a Case Study
Pablo Moscato, Sabrina Jaeger-Honz, Mohammad Nazmul Haque, Falk Schreiber
The paper applies (α, β)-k feature sets to identify toxicity-related substructures in Microcystin congeners using extended connectivity fingerprints.
bioRxiv · Dec 29, 2024 · PreprintBioinformatics