Skill UI

Medchem Filtering Toolkit is a Python library offering drug-likeness heuristics, structural alert and PAINS filters, group detection, catalogs, and complexity scoring to triage compound libraries and prioritize leads in drug discovery workflows.

Medchem is a powerful Python library designed for molecular filtering and prioritization in drug discovery. It allows users to apply rigorous, literature-derived drug-likeness rules (e.g., Lipinski, Veber, CNS), detect structural alerts (PAINS, NIBR), calculate complexity metrics, and combine multiple criteria using a custom query language. It is essential for compound library triage and hit-to-lead optimization.