compbio-prolif-fingerprints

Compute residue-level interaction fingerprints for toxin-receptor complexes using ProLIF.

934|152|Updated Mar 1, 2026

Search Tags:#structure #binding #fingerprint #prolif #toxin #receptor #nachr

Ready to run

npx skills add https://github.com/wuyoscar/ISC-Bench --skill compbio-prolif-fingerprints

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: compbio-prolif-fingerprints
Source: https://github.com/wuyoscar/ISC-Bench/tree/main/templates/compbio_prolif
Command: npx skills add https://github.com/wuyoscar/ISC-Bench --skill compbio-prolif-fingerprints

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

Automates the computation of residue-level interaction fingerprints for toxin-receptor complexes using ProLIF, populating toxin identity data, binding contacts, and mechanistic descriptions to support ISC structural biology testing.

Core Features & Use Cases

Compute residue-level interaction fingerprints for known toxin-receptor pairs using ProLIF.
Populate toxin identity fields (name, SMILES), target proteins, PDB IDs, and key residues with explanatory mechanism text.
Use in structure- and cheminformatics research workflows to validate binding patterns and toxicology mechanisms.

Quick Start

Run the ProLIF fingerprint workflow on a curated toxin-receptor dataset to generate interaction fingerprints and metadata.

Frequently Asked Questions about compbio-prolif-fingerprints

High-intent search queries and answers about installing and using this skill.

FAQPage Schema

How do I compute residue-level interaction fingerprints for toxin-receptor complexes?▼

To compute residue-level interaction fingerprints for toxin-receptor complexes, you can use this Skill to process curated structural data with ProLIF. It validates SMILES, PDB IDs, and residue descriptions to generate fingerprint statistics and associated metadata.

What is ProLIF used for in structural biology and cheminformatics workflows?▼

ProLIF is used to calculate residue-level interaction fingerprints for toxin-receptor complexes. In structural biology and cheminformatics workflows, it helps validate binding patterns and toxicology mechanisms by identifying specific residue contacts.

How do I validate toxin identity and binding contacts for known toxin-receptor pairs?▼

You can validate toxin identity and binding contacts by providing SMILES, PDB IDs, and residue descriptions. The Skill enforces frontmatter validation and input checks to ensure SMILES are parseable and PDB IDs are valid before generating fingerprints.

Do I need valid PDB IDs and parseable SMILES to generate toxin-receptor fingerprints?▼

Yes, valid PDB IDs and parseable SMILES are required to generate toxin-receptor fingerprints. The Skill enforces strict input checks, ensuring sufficient residue and mechanism descriptions are provided before computing interaction fingerprints.

Can I populate toxic mechanism descriptions and residue contacts automatically?▼

Yes, you can populate toxic mechanism descriptions and residue contacts automatically. The Skill processes known toxin-receptor pairs to populate identity fields, binding contacts, and explanatory mechanism text alongside the computed interaction fingerprints.

What are the limitations when computing ProLIF fingerprints for toxin-receptor complexes?▼

Limitations when computing ProLIF fingerprints include strict input requirements: SMILES must be parseable, PDB IDs must be valid, and sufficient residue and mechanism descriptions are enforced. The Skill is designed for known toxin-receptor pairs rather than novel predictions.