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ChemX brings advanced AI technology to your drug design efforts the way AI should be
Assisted preperation of your data, robust modelling, and easy-to-implement models
Don't settle for only knowing which molecules to test next - learn why with ChemX
ChemX is faster and better than other QSAR/QSPR solutions
The bench scientists that create the data can now also model and interpret the data with the guidance of ChemX.
Cheminformaticians and power users can go deeper into the underlying processes to accomplish highly specialized tasks.
Project leads and managers can access the main take-aways from one or more projects at a glance.
We have a wide selection of pre-trained models including:
With ChemX you can easily and quickly train excellent models in:
Powerful predictive models.
AI-driven insights about your molecules and their properties.
Easy implementation of models into screening studies.
The intuitive user interface of ChemX quides you through curating your data and helps you prepare it for training robust machine learning models. ChemX applies a range of different molecular featurizations to help you find the best one for your data. The resulting models can easily be compared through rich visualizations so you can choose the best model based on robust performance metrics for both regression models and classification models.
ChemX extracts the model’s learnings after-the-fact and presents them to you as easily interpretable plots of contributing and obstructing chemical properties, structure/property relationships mapped directly onto molecular scaffolds, and AI-generated plain text summaries.
The best model is seamlessly implemented into screening workflows by ChemX. You just upload a list of molecules and automatically prepares the molecules for the screening and returns with not only their predicted performance, but also the applied learnings of the model presented on your best predicted molecules.
Prepare your data
Featurize molecule
Select the best model
Extract knowledge
Screen novelties
The intuitive user interfaces of ChemX makes it easy to import, manage and prepare your data for machine learning. So you can focus on the chemistry, not on the data wrangling.
Rich graphical visualizations brings you rapid overview and understanding of your data.
ChemX automatically applies a range of different molecular featurizations that essentially translates molecular structure and chemical properties into modellable bitstrings to help you find the very best featurizer to describe your data.
Not an expert in Machine Learning? No problem! ChemX automatically picks the best models for your data and your properties of interest – no matter if they are regression or classification problems.
Powerful visualizations let you easily compare model performance.
Don’t settle for only knowing which molecules to test next – learn why with ChemX!
ChemX extracts the model’s learnings after-the-fact and presents them to you as easily interpretable plots of contributing and obstructing chemical properties, structure/activity or structure/-property-relationships (SAR/SPR) mapped directly onto molecular scaffolds, and AI-generated plain text summaries using the latest in LLM technology.
Just upload a screening library and select the models you want to apply. The molecules are featurized on the fly.
Choose one of your own models or one from our ready-to-use standard models for predicting common ADMET parameters.
Why settle for anything but the best? ChemX has been extensively benchmarked and shown to be faster and better than all other QSAR/QSPR solutions.
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