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sar-analyst

Compare molecular analogs and extract pharmacophore features from CSV datasets.

4|1|Updated Jan 8, 2024
Search Tags:#natural products#structure optimization#admet#pharmacophore#sar analysis#bioisostere#matched molecular pairs
One-click install
npx skills add https://github.com/OpenSourcePharmaFoundation/ospf-ayurveda-kg --skill sar-analyst
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: sar-analyst
Source: https://github.com/OpenSourcePharmaFoundation/ospf-ayurveda-kg/tree/main/.claude/skills/sar-analyst
Command: npx skills add https://github.com/OpenSourcePharmaFoundation/ospf-ayurveda-kg --skill sar-analyst

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

Structure-Activity Relationship (SAR) analysis helps you understand which parts of a molecule drive activity and what modifications could improve potency or drug-like properties, without relying on guesswork.

Core Features & Use Cases

  • Analog-by-analog comparisons: Systematically evaluate matched molecular pairs to connect single structural changes to expected activity and property shifts.
  • Pharmacophore extraction: Identify essential hydrogen-bonding, hydrophobic, charged, and aromatic features and their spatial relationships that likely explain activity.
  • Scaffold hopping & optimization: Propose bioisosteric changes and structural optimization strategies (including natural-product SAR patterns) while flagging risks like over-optimization, PAINS-like motifs, and synthetic difficulty.
  • Use case: For a compound candidate found in the OSPF Ayurveda KG, generate a prioritized set of structural modification hypotheses that preserve key binding features while improving ADMET-relevant properties.

Quick Start

Use the sar-analyst skill to analyze the SAR drivers and propose specific structure changes for the query molecule using the project’s processed CSV datasets containing SMILES and descriptors.

Frequently Asked Questions about sar-analyst

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

FAQPage Schema
How do I analyze structure-activity relationships from molecular analogs?▼

To analyze structure-activity relationships, this Skill evaluates matched molecular pairs to connect single structural changes with activity shifts, extracting pharmacophore features and proposing rational modifications from your SMILES data.

What is matched molecular pair analysis for SAR optimization?▼

Matched molecular pair analysis systematically compares structural analogs to identify how single chemical modifications impact activity and ADMET properties, enabling rational structure optimization without relying on guesswork.

Can I use this for natural product SAR and scaffold hopping?▼

Yes, it applies natural-product SAR patterns to propose bioisosteric changes and scaffold hopping strategies while flagging risks like PAINS-like motifs and synthetic difficulty.

How do I generate pharmacophore features from molecular structures?▼

Generating pharmacophore features involves identifying essential hydrogen-bonding, hydrophobic, charged, and aromatic characteristics from query molecules to explain their observed biological activity.

What input data format is required for SAR analysis?▼

SAR analysis requires reading project processed CSV inputs containing SMILES representations, molecular descriptors, and mechanism-related data to retrieve query molecules and analogs for comparison.

Does structural optimization flag ADMET risks and PAINS motifs?▼

Yes, structural optimization proposals include computational guardrails that flag risks like over-optimization, PAINS-like motifs, and synthetic difficulty while preserving key binding features to improve ADMET properties.

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