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.

Verified runtime: medchem 2.1.1, datamol 0.13.0, RDKit 2026.3.6; Python 3.11+. RuleFilters and structural classes return pandas DataFrames. Filters run locally; installation and documentation lookup need network access. Lilly native execution was not tested in this review.

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