MoKa™ 5 — Accurate Physicochemical Property Prediction Software
Predict pKa, logP/D, and solubility with unmatched precision and speed. Now with enhanced PROTAC mode, refined models, and an intuitive graphical interface.
- About Molecular Discovery
Trusted by over 50 pharma companies and over 150 academic and no profit biotech organizations worldwide.
For over 40 years, Molecular Discovery has delivered cutting-edge computational tools to global pharma and biotech leaders. Our solutions, including the gold-standard MoKa™, are used daily in molecular modeling, lead optimization, and ADME prediction workflows.
Benefits & Opportunities of MoKa™
Exceptional Accuracy
Trained on over 25,000 pKa values, with mean error as low as 0.4 log units.
Versatile Use
Supports pKa, logP, logD, logS0, and solubility profile predictions.
Enterprise Integration
Supports pKa, logP, logD, logS0, and solubility profile predictions.
High Throughput
Capable of millions of predictions per hour in CLI mode.
PROTAC Ready
Dedicated algorithms for Proteolysis Targeting Chimeras
Customizable
AI-enabled automated processing of external experimental data to further train and refine predictions.
- How it works
Getting started with MoKa™ is simple:
Reach Out
Contact our team for technical guidance or licensing options.
Evaluate Fit
We assess your workflow to tailor the right edition.
Install & Integrate
Quick deployment on Windows or Linux systems.
Predict & Optimize
Start leveraging MoKa™ in your ADME, QSAR, or docking pipelines.
- Compare features
MoKa™ editions comparison
MoKa™ is available in two editions to fit different needs.
- Solo is perfect for individual researchers using the GUI,
- while Suite adds advanced capabilities for batch processing, tautomer prediction, and integration into enterprise workflows.
| Feature | Solo Edition | Suite Edition |
|---|---|---|
| Graphical interface for predictions | ||
| Automatic comparison with experimental data | ||
| Command-line batch predictions | ||
| Generation of ionization states | ||
| Tautomer enumeration & stability estimation | ||
| System training module |
- Client feedback
What our clients say
From the very first use, it’s clear that the software has been thoughtfully developed, with great attention to making it exceptionally user-friendly.
Pharmaceutical Team
Retraining pKa models with a company’s internal data provides tremendous value for a pharmaceutical company.
Small Biotech Company
The capability to rapidly and automatically identify the key tautomers of chemical structures and compute their properties greatly boosts the software’s performance.
Research Group
- Contact form
Let us show you MoKa in action
Fill out the form below and our team will reach out to provide you with all the information you need. You’ll also receive access to a personalized MoKa demo, tailored to your research needs and technical environment.
- Any doubts or questions?
Frequently asked questions
Is MoKa suitable for novel or complex structures like PROTACs?
pKa values are influenced by the three-dimensional structure of molecules, yet only groups close to the ionizable center can affect their characteristics. MoKa is designed to capture these effects, enabling accurate predictions regardless of molecular complexity. Impressively, it delivers the same high performance even for predicting the pKa of proteins.
What’s the difference between MoKa Solo and Suite?
The SOLO version gives acces to the main MoKa GUI to visualize the predicted properties of input molecules, with almost no limitation in size. The SUITE version lets the user run and export predictions in command line mode, is extremely easy to be integrated in any workflow and contains also Kibitzer program, GUI and command line, the module to internally retrain the models of pKa, logP/logD and logS0 with proprietary experimental data.
Is MoKa integrable in automated pipelines?
Yes, MoKa can be seamlessly integrated into any automated pipeline. Molecules are checked and corrected for missing or excess hydrogens, the most abundant tautomers are selected, pKa profiles are calculated across different pH values, structural abundances are tracked, and results are saved in various and customizable formats.