Da Shi

This study systematically evaluates the effectiveness of random small perturbations in ligand optimization, finding 11.2% of analogs improved potency by ≥10-fold but often had worse pharmacokinetics.

DiffDock-Glide improves molecular docking by combining a diffusion model with Glide's post-docking minimization, showing better performance on novel targets.

This paper evaluates pQSAR 2.0's performance on GPCR and safety targets, finding it improves models on some assays but not all, with compound assay coverage being a key factor.