Better Drug Design Decisions using
Molecular Interaction Fields
Our proprietary GRID forcefield comprehensively describes molecules from the perspective of their interaction partner. From Hit Finding, through Lead Optimisation, to Pharmacokinetic and Metabolism prediction, using Molecular Interaction Fields has been demonstrated to be highly effective in all aspects of Drug Discovery.
Lead Hop to different scaffolds to improve chemical diversity and intellectual property. Find Hits that complement receptor interaction fields. Combine with statistical approaches to understand which field regions are more critical for your target. Explore the hydrophobic and water interaction fields to model solubility and permeation. Use receptor complementarity combined with chemical reactivity for metabolism prediction.
April 7, 2026, 3:54 p.m.
What's new in MoKa 5.1
New features and enhancements
- The database of experimental pKa data has been improved, about a
thousand of new pKa added, coming from literature and internally
measured, some conflicting ones removed, and models have been
consequently recomputed.
- A new New session... menu item and toolbar
button make it easier to start a fresh session.
- The Search dialog now automatically refreshes its results whenever structures are
added or modified, for example after importing a file or generating
tautomers, so search results are always up to date.
- Progress indicators are now shown during longer operations such as file import
and property calculations, so it is easier to track how much work
remains.
- The selection of experimental reference data has been improved: available options are now clearly distinguished and the associated molecule counts are displayed correctly.
Bug fixes
- Fixed a crash when importing a SMILES file containing invalid entries.
- Fixed an issue where certain MOL2 files were silently skipped during import with no molecules loaded and no error shown.
- Fixed an incorrect charge separation displayed on tetrazole-containing structures loaded from SDF files.
- Fixed the
Filename + Ordinal
auto-naming policy: names now start from 1 and no longer include the file extension.
- Fixed the species abundance plot being blank for molecules with no ionizable atoms. The plot now correctly shows 100% abundance across all pH values for such molecules.
- Fixed a display inconsistency with pinned structures when switching between light and dark themes.
- Fixed a session-saving issue where choosing to overwrite an existing session file did not always replace it correctly.
- Fixed a hang in Kibitzer that occurred after completing a computation on a large set of compounds.
More info about MoKa on the product page.
Feb. 17, 2025, 4:24 p.m.
We are very happy to announce the immediate availability of MoKa 5, our physicochemical properties prediction software (pKa, logP/D, Solubility).
Notable changes in the new MoKa 5 include:
- Proteolysis Targeting Chimeras (PROTAC) mode, with specific prediction algorithms for their physicochemical properties
- improved lipophilicity (logP/logD) models with curated experimental data
- salting in/out effect for pH/solubility profiles
- vastly improved graphical interface with:
- one-panel view for all the predictions and properties
- flexible naming policy for input structures
- multi-threading predictions engine
- self-encapsulated work session data, allows easy resuming previous work and sharing structures with associated predictions
- further refinement of pKa internal model with new experimental data
More information about MoKa 5 can be found on the product page, and in the manual
Aug. 2, 2024, 1:19 p.m.
We are pleased to announce the immediate availability of MetaSite 7
Our flagship product for predicting Cytochrome P450-mediated biotransformations just got a massive upgrade with the inclusion of combined prediction of phase I and phase II metabolism, SoM Heatmap visualization, Metabolite Pathways Analysis, non-CYP metabolic reactions and much more.
More information about MetaSite 7 can be found in the product page.
May 2, 2022, midnight
We are pleased to announce the release of BioGPS 22.01, for drug-repurposing, off-targeting prediction, ligand selectivity and many other applications.
BioGPS enables pocket-pocket comparison by aligning the sites and directly comparing the Molecular Interaction Fields. Chemometric approaches are included to reduce the complexity of the resulting data on large datasets, enabling users to focus on the most relevant information.
BioGPS comes with a curated database of ~800,000 pockets. Precomputed Molecular Interaction Fields (MIFs) are ready for large scale virtual screening, and pockets biological annotation (i.e. biochemical pathways) are useful for filtering dataset and results.
More info about BioGPS on the product page.
