About

A2A agent card imported from mrdulasolutions/MCAS.Opensource (.well-known/agent.json). Route to it with the OpenSmartRoute A2A adapter; copyright stays with the author.

OpenMCAS Hypothesis Agent

Name: OpenMCAS Hypothesis Agent
Author: mrdulasolutions

An open, MIT-licensed hypothesis-generation agent for MCAS / MCAD (Mast Cell Activation Syndrome / Disorder). Curates a compound library across pharma, herbs, supplements, and AI-generated analogs; runs ligand-based virtual screening, covalent-warhead detection, ADMET QSAR, and multi-objective ranking across rescue / maintenance / remission categories. Every prediction is published openly so any researcher can audit, falsify, or extend it.

Skills

Search the MCAS compound library - Search the curated MCAS/MCAD compound library by name, PubChem CID, category (rescue / maintenance / remission), target, mechanism, or evidence level. Returns matched entries with SMILES, mechanism, and evidence.
Propose a new compound for the library - Propose a pharma drug, herb, supplement, or biologic for the curated library. Validates the PubChem CID, fetches the canonical SMILES, and opens a GitHub PR to data/compounds/seeds.json with the proposed entry.
Report an MCAS trigger pattern - Submit an anonymous trigger pattern (food / smell / physical / stress / infection / toxin / hormonal / medication) for inclusion in the trigger -> pathway -> counter-compound map. No PHI is collected; only the pattern + onset + duration + dominant symptom domain.
Ligand-based virtual screening against MCAS targets - Given one or more SMILES, compute max Tanimoto similarity (Morgan radius 2, 2048 bits) against curated reference ligand sets for 8 MCAS targets: MRGPRX2, KIT, KEAP1, HRH1, HRH2, CYSLTR1, BTK, GLP1R.
Covalent warhead + KEAP1 pharmacophore scoring - Apply 13 cysteine-reactive SMARTS patterns (isothiocyanate, Michael acceptor, cyanoenone, acrylamide, vinyl sulfone, epoxide, quinone, etc.) plus a KEAP1 pharmacophore filter (MW, cLogP, heavy atoms). Returns warhead presence + KEAP1 pharmacophore pass + a [0,1] warhead score.
ADMET QSAR prediction (hERG, AMES, BBB) - Predict cardiac liability (hERG), mutagenicity (AMES), and blood-brain barrier penetration (BBB_Martins) for a SMILES using RandomForest classifiers trained on PyTDC tasks (validation AUC 0.89-0.91).
Generate SFN-class candidate analogs - Enumerate candidate analogs of the sulforaphane class using RDKit BRICS recombination + bioisosteric substitution + warhead grafting onto library scaffolds. Seeds: SFN, iberin, erucin, sulforaphene, allyl-ITC, benzyl-ITC, phenethyl-ITC. Returns ranked SMILES with QED + similarity + Lipinski + composite score.
Multi-objective ranking across rescue / maintenance / remission - Compute the composite hypothesis-ranking signal: 0.30 evidence + 0.35 weighted target similarity + 0.10 QED (generated only) + 0.10 warhead score + 0.15 safety bonus + small contextual BBB term. Returns ranked CSVs per category and auto-updates the Top-10 tables in hypotheses/*.md.
Create a standardized experiment report - Scaffold a new experiments/EXP-NNN-*.md report from the standard 11-section template, prefilled with hypothesis, method, inputs, parameters, environment, outputs, interpretation, reproduction, limitations, and next-experiment suggestions. Updates the experiments index.
Propose or critique a hypothesis - Submit a falsifiable hypothesis (rescue / maintenance / remission / injury / trigger / cross-cutting) with falsifiable predictions, linked compounds and triggers, proposed in-silico tests, and proposed wet-lab tests. Opens a GitHub issue using the hypothesis_proposal template.

Capabilities

extensions

Endpoint: https://github.com/mrdulasolutions/MCAS.Opensource

Use it

Copy one of these into your project. Installing also returns the manifest and these snippets.

yaml

targets:
  - https://api.opensmartroute.ai/api/v1/registry/mrdulasolutions-mcas-opensource-openmcas-hypothesis-agent/manifest   # or paste the manifest below

Manifest

An Open Capability Manifest: the router reads it to know what this does, what it costs and when to pick it.

mrdulasolutions-mcas-opensource-openmcas-hypothesis-agent.ocm.jsonjson

{
  "ocm": "1",
  "id": "mrdulasolutions-mcas-opensource-openmcas-hypothesis-agent",
  "kind": "agent",
  "name": "OpenMCAS Hypothesis Agent",
  "description": "An open, MIT-licensed hypothesis-generation agent for MCAS / MCAD (Mast Cell Activation Syndrome / Disorder). Curates a compound library across pharma, herbs, supplements, and AI-generated analogs; runs ligand-based virtual screening, covalent-warhead detection, ADMET QSAR, and multi-objective ranking across rescue / maintenance / remission categories. Every prediction is published openly so any researcher can audit, falsify, or extend it.",
  "publisher": "mrdulasolutions",
  "version": "0.1.0",
  "capabilities": {
    "domains": [
      "general"
    ],
    "tags": [
      "a2a",
      "agent-card",
      "search",
      "library",
      "compounds",
      "cheminformatics",
      "contribute",
      "triggers",
      "patient-reported",
      "anonymous"
    ],
    "languages": [
      "en"
    ],
    "supports_tools": true
  },
  "quality_prior": 0.6,
  "examples": [
    "An open, MIT-licensed hypothesis-generation agent for MCAS / MCAD (Mast Cell Activation Syndrome / Disorder). Curates a compound library across pharma, herbs, supplements, and AI-generated analogs; runs ligand-based virtual screening, covalent-warhead detection, ADMET QSAR, and multi-objective ranking across rescue / maintenance / remission categories. Every prediction is published openly so any researcher can audit, falsify, or extend it."
  ],
  "primary": false,
  "metadata": {
    "source": {
      "provider": "github-a2a",
      "repository": "https://github.com/mrdulasolutions/MCAS.Opensource",
      "path": ".well-known/agent.json",
      "ref": "a9966025aeef53c6d096e4125c83cec417c52589",
      "url": "https://github.com/mrdulasolutions/MCAS.Opensource/blob/a9966025aeef53c6d096e4125c83cec417c52589/.well-known/agent.json",
      "key": "mrdulasolutions/MCAS.Opensource/.well-known/agent.json"
    }
  },
  "endpoints": [
    {
      "protocol": "a2a",
      "url": "https://github.com/mrdulasolutions/MCAS.Opensource"
    }
  ]
}

Fetch it by URL: GET /api/v1/registry/mrdulasolutions-mcas-opensource-openmcas-hypothesis-agent/manifest?version=0.1.0

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