ADME and drug-likeness prediction for early compound prioritisation
Before spending lab time on a compound, check whether it looks like a drug. ReactorMD calculates physicochemical properties, drug-likeness rules and predicted ADME behaviour and presents them in a clear comparison table.
Who this service is for
- Students adding ADME screening to a docking study
- Medicinal chemists ranking analogues
- Researchers filtering hits from virtual screening
What to send us
- Compounds as SMILES, SDF or MOL2
- Optional thresholds you want applied
How the work is done
- Standardise structures and compute physicochemical descriptors.
- Apply drug-likeness filters such as Lipinski, Veber and Ghose.
- Predict ADME-related properties including solubility, permeability and CYP interaction likelihood.
- Flag structural alerts and unusual properties.
- Compile a ranked, colour-coded comparison table.
What you receive
- Property table for every compound
- Drug-likeness rule pass or fail summary
- Radar and scatter plots for quick comparison
- Plain-language notes on any concerns, with the prediction sources and uncertainty stated
Computational ADME packages
| Compound Count | Price (USD) | Estimated Turnaround |
|---|---|---|
| Up to 50 compounds | $0.99 | Up to 4 hours |
| Up to 100 compounds | $1.75 | Up to 4 hours |
| Up to 250 compounds | $3.99 | Up to 4 hours |
| Up to 500 compounds | $6.99 | Up to 6 hours |
| Up to 1,000 compounds | $11.99 | Up to 6 hours |
What this method can and cannot tell you
ADME values here are computational predictions. They guide prioritisation but do not replace experimental ADME or toxicity testing.
Frequently asked questions
What is Lipinski's rule of five?
A guideline stating that oral drugs tend to have molecular weight under 500, logP under 5, no more than 5 hydrogen-bond donors and 10 acceptors. It is a screening aid, not a strict law.
Are the predictions experimentally accurate?
They are model-based estimates with known error ranges. They are best for ranking compounds and spotting obvious problems.
Can ADME be combined with docking?
Yes. A common workflow is to dock a series, then filter the top hits by ADME so promising compounds also look drug-like.
Do you predict toxicity?
Structural alerts and basic toxicity-related flags are reported where supported. They are warnings, not safety conclusions.
Related services
Online protein–ligand molecular docking: structure and ligand preparation, binding-site definition, pose ranking, interaction analysis and a full report.
Service2D QSAR modelling2D QSAR modelling from your activity data: descriptor calculation, feature selection, model building, internal and external validation, applicability domain and predictions.
ServiceVirtual screeningStructure-based virtual screening of compound libraries: library preparation, high-throughput docking, filtering and a ranked, traceable hit list.
ServiceLigand preparationLigand preparation for docking and virtual screening: standardisation, protonation and tautomer states, 3D generation, energy minimisation and format conversion.
Learn more
Ready to start?
Tell us about your target and compounds. The price and scope are confirmed before payment.
Computational results are predictions and support, but do not replace, experimental validation. Page reviewed by ReactorMD, 16 October 2026.