this study aims to design some dual-target anticancer candidates, capable to act as an alkylating agent as well as a thymidylate synthase (ts) inhibitor. the designed scaffold is a combination of nucleobase, amino acid and aziridine structures. the candidates are docked into ts and three dna double strand structures and evaluated based on their binding interaction energies and ligand efficienci...

The underlying causes of Alzheimer's disease (AD) remain a mystery, with multiple pathological components, including oxidative stress, acetylcholinesterase, amyloid-β, and metal ions, all playing role. Here we report a...

Support vector machine (SVM) calculations combining protein and small molecule information have been applied to identify ligands for simulated orphan targets (i.e., targets for which no ligands were available). The combination of protein and ligand information was facilitated through the design of target-ligand kernel functions that account for pairwise ligand and target similarity. The design ...