alterlab-medchem
CommunityFilter drug-like compounds with medchem rules.
Education & Research#complexity#screening#cheminformatics#structural-alerts#medchem#druglikeness#pains
AuthorAlterLab-IEU
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Medicinal chemistry teams need scalable, rule-based filtering to triage large compound libraries for drug-likeness and safety.
Core Features & Use Cases
- Applies Lipinski and Veber rules, PAINS filters, and structural alerts to molecules.
- Computes complexity metrics and supports constraint-based filtering for library curation.
- Use Case: triage a 100k-molecule library to identify drug-like leads for hit-to-lead optimization.
Quick Start
Run the medchem workflow on a molecule list to filter by rules, alerts, and complexity.
Dependency Matrix
Required Modules
pandasdatamolmedchemrdkittqdm
Components
scriptsreferences
💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: alterlab-medchem Download link: https://github.com/AlterLab-IEU/AlterLab-Academic-Skills/archive/main.zip#alterlab-medchem Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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