Medchem

Overview

Medchem is a Python library from datamol-io for molecular filtering and prioritization in drug discovery. Apply literature-derived drug-likeness rules, named alert catalogs, complexity thresholds, chemical-group detection, and a custom query language to triage compound libraries at scale. Filters are context-specific guidelines — combine with domain expertise and target knowledge.

Version note: Examples target medchem 2.0.5 (PyPI stable, Nov 2024). Requires Python ≥3.9. Depends on datamol and RDKit (installed automatically). RuleFilters and structural filter classes return pandas DataFrames. Lilly demerits require optional native binaries (mamba install lilly-medchem-rules).

When to Use This Skill

This skill should be used when:

• Applying drug-likeness rules (Lipinski, Veber, CNS, lead-like) to compound libraries
• Filtering molecules by structural alerts, PAINS, or NIBR screening-deck rules
• Prioritizing compounds for hit-to-lead or lead optimization
• Calculating complexity metrics against ZINC-derived thresholds
• Detecting functional groups or named substructure catalogs
• Building multi-criteria filters with the medchem query language

Installation