σ-profile を、本来あるべき姿で。
SMILES を入力するだけで、改ざん検知可能で監査グレードの σ-profile が返ってきます。洗練された UI。スマートな API。FDA 申請、知財出願、そして正確さが求められる分子のために構築されています。
Why σ-profiles are still painful
A σ-profile is the foundation for solubility, formulation, partitioning and more — but getting a trustworthy one has always been slow, expensive, and locked down.
σ-profiles are locked behind €€€€ licenses
COSMO-RS-grade σ-profiles mean a COSMOtherm / Turbomole seat — five figures a year, per user, with vendor lock-in. One molecule shouldn't cost a license.
Getting the quantum chemistry right is a project
Geometry optimisation, cavity construction, conformer ensembles, the right functional + basis — get one step wrong and the σ-profile is quietly garbage. Most teams don't have a DFT specialist to spare.
A number you can't audit or reproduce
A value pasted into a spreadsheet proves nothing. No provenance, no signature, no way to re-derive it — and useless the moment a regulator (21 CFR Part 11) asks how it was made.
Closed formats trap your data
Each tool writes its own binary blob. Your hard-won σ-profiles can't move between pipelines, can't be shared, and die with the license.
One signed file. No license. No setup.
mfsig turns a SMILES into a tamper-evident, audit-grade σ-profile — fixing every one of those pain points head-on.
Pay per molecule — no license, no seat
Drop a SMILES, get a signed .mfsig back. One flat price per molecule from €50, paid once. Batch a whole CSV. Preview every channel free; pay only to download.
See pricing →The quantum chemistry, done right — for you
One validated production recipe runs DFT + analytical cavity + conformer ensembles, the same way every time. No setup, no specialist, no silent mistakes.
How it's computed →Signed, reproducible, regulator-ready
Every file carries an Ed25519 signature + SHA-256 audit trail and a full provenance chain. Verify it offline, forever — 21 CFR Part 11 ALCOA-compatible by construction.
How trust works →Open .mfsig format — yours to keep
One human-readable, signed file. No lock-in: a free converter reads 7 vendor formats (Turbomole, COSMOtherm, ORCA, Gaussian, NwChem, xtb, MolForge) into the open standard.
Convert a legacy file →From SMILES to signed σ-profile in three steps
Free to preview, pay only to download. One molecule or a CSV of thousands.
Paste a SMILES — or a CSV
Drop one molecule in the box, or import a list / CSV to generate a whole batch. We count + dedupe automatically.
Try a SMILES →Pick a grade, pay with Stripe
Choose MF1–MF4 (screening → regulatory). One flat price per molecule, charged once. Secure checkout — we never see your card.
See pricing →Download your signed .mfsig
Each molecule is generated on demand and the signed file unlocks in your account. Open it in the 3D viewer, verify the SHA-256.
Open the viewer →Drop a vendor σ-profile — get a signed .mfsig back, free
Turbomole, COSMOtherm, ORCA, NwChem, Gaussian, xtb, MolForge CSV, and structure formats (XYZ/SDF/MOL). Auto-detect, browser-only, no upload — conversion is always free.
Quality guaranteed on every file
These describe each .mfsig the app generates for you — validated against reference ground truth, signed, and reproducible end-to-end.
Verify offline with the open mfsig verify CLI.
ALCOA-compatible audit trail. Append-only lineage chain.
Recipe SHA-pinned, vendor SHA-validated on every compute.
One signed file, yours to keep — no vendor lock-in.
Open a .mfsig in 3D, right now
Drop a signed file in the browser viewer — rotate the molecule, inspect the σ-shell, verify the SHA-256. No install.
The σ-profile is the foundation — predictions build on it
Once you have an audit-grade σ-profile, any COSMO-RS-family model can consume it: solubility, formulation χ, partitioning, phase diagrams, binding. Those predictive kernels live on the separate kernels site — all built on exactly these files.
今すぐ試す
Web デモに SMILES を入力してください。数秒で署名付き .mfsig.json が返ってきます。セットアップ不要、インストール不要。
# 1. Sign in at https://mfsig.com/account
# 2. Paste a SMILES (or a CSV), pick a grade, pay with Stripe.
# 3. Download your signed .mfsig — verifiable for life, yours to keep.