Screen smarter.
Ship safer CNS candidates.

High-performance ADMET prediction and PK/PD simulation — built for computational chemists, priced for real teams.

ML is the solvent.

The Platform

End-to-end ADMET profiling for CNS drug discovery

Dis-Solved combines stereo-aware graph neural networks with validated pharmacological rules to predict BBB permeability, transporter kinetics, cardiotoxicity, metabolism, and abuse liability — all from a single SMILES input.

Input

SMILES string

Dis-Solved Engine

GNN + pharmacological rules

ADMET Profile

Screen / advance / flag

BBB permeability with stereoisomer awareness
Monoamine transporter profiling (DAT, NET, SERT)
Abuse liability scoring for safer stimulant design

hERG cardiotoxicity screening
CYP450 drug-drug interaction risk
First-principles PK/PD simulation

BBB Predictor

Blood-brain barrier permeability prediction with explicit stereochemical encoding

The stereo-aware GNN model encodes 3D molecular geometry directly into the prediction, capturing chiral and conformational effects that descriptor-based methods miss. Validated on external holdout data with state-of-the-art performance.

0.96 External AUC 0.92 Internal AUC Stereo-Aware GNN

Try BBBP Predictor

ADMET Toolkit

Comprehensive ADMET profiling from a single SMILES input

Screen for transporter activity, cardiac safety, metabolic liabilities, and abuse potential in one pass.

MAT Transporter

DAT/NET/SERT substrate & blocker prediction with kinetic profiling

0.968 AUC

Abuse Liability

HIGH/MODERATE/LOW scoring based on MAT profile + structural patterns

Multi-class

Cardiotoxicity

hERG channel blocking prediction for cardiac safety screening

0.91 AUC

CYP450 Metabolism

Drug-drug interaction risk across major CYP isoforms

0.88 AUC

Launch Toolkit

PK/PD Simulation

DoseTrack

Mechanistic pharmacokinetic simulation for lisdexamfetamine

Log a dose. See the curve.

DoseTrack dashboard showing PK/PD simulation curve with therapeutic zones, dose logging, and real-time effect metrics

9.1% Cmax MAPE Michaelis-Menten + 2-cmt RK4 ODE Solver 67 subjects validated

Peak concentration predicted to 9.1% MAPE across 6 independent dose-dataset combinations.
Food effect derived from first principles — correctly orders all 4 published cohorts by prandial protocol.
MM kinetics predicts dose-proportionality up to 250 mg from first principles.

Validated against 3 published datasets — paediatric to Swiss adult, 30–100 mg.

Coming soon — DoseTrack Full

Extended model: exercise, sleep, co-medications, and bodyweight-adjusted clearance. A curve personalised to your entire physiology.

Notify Me

Custom PK/PD simulation

Need a bespoke simulation for a different compound, population, or dosing regimen? We build mechanistic PK/PD models to your specification.

Request Custom Simulation

Open DoseTrack

Social Proof

Trusted by Researchers

“

"The BBB predictor flagged permeability issues in our lead series that we'd missed with descriptor-based methods. Genuinely useful at the screening stage."

Dr. J. Smith

Computational Chemist

“

"DoseTrack's PK simulations matched our clinical data remarkably well. We used it to justify dose selection in our IND filing."

Dr. A. Patel

Pharmacokineticist

“

Dr. R. Chen

Team

Who We Are

Nabil Yasini

CEO & ML Research Engineer

Computational pharmacologist specialising in CNS drug discovery, GNN-based molecular property prediction, and mechanistic PK/PD modelling.

We're growing.

Hiring across computational chemistry, ML engineering, and pharmacometrics.

Get in touch →

Pricing

Start screening today

Free for individual researchers. Usage-based pricing for teams.

Researcher

Free

Full access to the web-based prediction tools — no sign-up required.

BBB permeability prediction
ADMET toolkit (MAT, hERG, CYP450)
Abuse liability scoring
DoseTrack PK/PD simulation
50 predictions/day

Get Started Free

Pro & Enterprise

Usage-based pricing

Full programmatic access and dedicated support for production screening workflows.

REST API access
Batch processing (CSV/SDF)
Custom model training
On-premise deployment
Dedicated support & SLA

Request Access

Screen smarter. Ship safer CNS candidates.