Real science for your
AI agents

SciAgentKit gives Claude, Cursor, Gemini and Codex deterministic tools for drug discovery — descriptors, docking, molecular dynamics, and reports — instead of letting them invent numbers.

See pricing
No credit cardInstant licenseWorks air-gapped
Integrates with
ClaudeCursorGemini CLICodexMCP

Everything the model shouldn't guess

Deterministic, reproducible, manifest-backed. Each tool runs real science and records exactly how.

Molecule analysis

Canonicalization, descriptors (MW, logP, QED, TPSA), scaffold diversity, and novelty audits — computed with RDKit.

Target & structure

UniProt resolution, PDB ranking with mutation-aware alignment, coverage and resolution scoring.

Docking & pockets

Pocket detection (crystal-ligand, fpocket, P2Rank) and Vina/GNINA/smina docking with ranked poses.

Molecular dynamics

OpenMM job setup, solvation and ions, plus trajectory RMSD/RMSF and ProLIF interaction analysis.

Publication reports

Professional Markdown / PDF / DOCX reports with tables, figures, and a reproducibility manifest.

Signed & reproducible

Every run hashes its inputs and pins tool versions. Licensed, offline-verifiable, audit-ready.

Target to report, one pipeline

Skills decide the workflow. MCP runs the science. Reports preserve the evidence.

  1. 01

    Select target

    Literature + UniProt/PDB ranking.

  2. 02

    Prepare

    Ligand 3D + receptor cleanup.

  3. 03

    ADME / Tox

    Solubility, drug-likeness, PAINS/Brenk alerts.

  4. 04

    Dock

    Pocket detection + scoring.

  5. 05

    Simulate

    OpenMM MD + trajectory.

  6. 06

    Rank hits

    Target-aware: toxicity + BBB weighted.

  7. 07

    Wet-lab plan

    Assay + cell-line recommendations.

  8. 08

    Report

    Signed PDF with everything.

Simple, honest pricing

Start free for 3 days. Upgrade any time — your license updates instantly.

Monthly Yearly 2 months free

Trial

$0/ 3 days

Try the workflow, no card required.

  • Analysis tools unlocked
  • 1 docking run
  • No molecular dynamics
  • 1 seat
Most popular

Individual

$49/ month

For a single researcher.

  • Everything in Trial
  • Docking + MD engines
  • Priority reports
  • Email support

Team

$69/ month

One flat price for your whole lab (up to 5 seats).

3
  • Independent per-user licenses
  • Priority engines
  • Air-gapped option
  • Priority support

Team is one flat price for up to 5 seats. Add Expert review at checkout — a specialist evaluates your results (charged per member for Team).

Get started in minutes

Install, add your API key, and connect it to your AI agent.

1

Get your API key

Start a free 3-day trial and copy your key from My account.

2

Install

Full pipeline (all engines) with conda:

curl -O https://sciagentkit.com/environment.yml
conda env create -f environment.yml
conda activate sciagentkit
export SCIAGENTKIT_API_KEY=sak_your_key

Analysis only: pip install "sciagentkit[mcp]"

3

Connect to your agent

claude mcp add sciagentkit -s user \
  --env SCIAGENTKIT_API_KEY=sak_your_key \
  -- python -m sciagentkit.servers.rdkit_server

…or let your agent install it for you

Paste this into Claude Code, Codex, or Gemini CLI — it installs everything and connects itself (replace the key first):

Set up SciAgentKit for me. Steps:
1) Create a conda env "sciagentkit" with python 3.12 and install from conda-forge: rdkit openbabel autodock-vina fpocket openmm pdbfixer mdanalysis prolif
2) Then run: pip install "sciagentkit[mcp]"
3) Set the environment variable SCIAGENTKIT_API_KEY=sak_your_key
4) Register the MCP server: claude mcp add sciagentkit -s user --env SCIAGENTKIT_API_KEY=sak_your_key -- python -m sciagentkit.servers.rdkit_server
5) Run "sciagent doctor" and "sciagent license-verify" and show me the output.

The team

Built by computational drug-discovery researchers.

Ehsan Sayyah

Ehsan Sayyah

Founder & Developer

Computational drug-discovery researcher at Bahçeşehir University. Designs and builds the SciAgentKit toolkit and its MCP integration.

Prof. Dr. Serdar Durdağı

Prof. Dr. Serdar Durdağı

Founder & Scientific Advisor

Professor of computational drug design and molecular modeling; Dean of the School of Pharmacy; founder of Istanbul MedChem.

Give your agent tools it can trust.

Spin up a license in seconds and wire it into Claude, Cursor, Gemini or Codex.