THE POWER OF IN SILICO CHEMICAL SCREENING
Unveiling Tomorrow's Safest Compounds and Promising Pharmaceuticals
Toxometris Platform
Our online platform enables you to seamlessly conduct in silico predictions for small molecules, comprehensively assessing key toxicity endpoints and
evaluating drug-like properties.
Supported Toxicity Endpoints and
Drug-Like Properties
We offer predictions for toxicity endpoints and drug-like properties that adhere to the 'defined endpoint' criteria outlined in OECD principles. This ensures the clear scientific and regulatory purposes of the endpoint/property, as well as transparency and the highest quality standards for the underlying experimental data.
Our Data
The expansive datasets, compiled through the application of Large Language Models across millions of published scientific papers and other open sources, undergo a meticulous manual review by experts to meet the Klimisch criteria. This results in their classification as 'reliable without restriction'.
Our Technology
We are at the forefront of applying Large Language Models and Graph Neural Networks in toxicology, leveraging models trained on extensive data using powerful computational resources (several hundred GPUs). Our approach incorporates ensemble models across diverse molecular representations, enabling us to extract the most information about molecule structure and properties.
The value of in silico predictions
All in silico predictions share a common challenge - they come tethered to a level of probability. Whether that probability is high or low, it introduces an inherent uncertainty, making it impossible to obtain the exact answer to a given question.
Solution 1: The mechanistic interpretations of predictions provide a degree of assurance in the decision-making process, offering a sense of confidence and certainty. This approach is viable when dealing with a limited number of compounds. There is a need to invest time to delve into the mechanistic evidence of predictions for each individual compound. Read more about our solution
Solution 2: In the era of computer-aided drug discovery, where thousands of promising chemicals emerge against diverse targets, the bottleneck lies in efficiently screening for safety concerns and drug-like properties. The challenge is to swiftly rank and prioritize compounds with a high likelihood of being accepted as pharmaceuticals.
The RISK-SCORE, aligned with each molecule and derived from predicted toxicity, drug-like profiles, and relevant physicochemical and medicinal chemistry properties, enables the screening of an virtually unlimited number of compounds. This system facilitates the ranking of compounds based on their likelihood of acceptance or rejection as pharmaceuticals, regardless of their potential affinity to a specific target. Read more about our solution
Key Advantages of the Platform
All-in-one pipeline
An exceptional opportunity to consolidate your predictions onto a single platform, avoiding the use of different software for predicting specific endpoints.
Ranking system
The unique risk-score-based ranking system enables to perform predictions for an unlimited number of compounds in a very short period of time, facilitating decision-making without the need to delve into numerous individual endpoint prediction values.
Model adaptation
In case superior prediction accuracy is required for predicting a specific family of chemicals, we fine-tune our models by meticulously selecting and adding specific data.
Cloud based
The platform's adaptive nature, distinct from traditional software, operates in real-time adjustments based on emerging data or refined models. This ensures that decision-making is not only rapid but also remains responsive to the latest scientific insights and advancements throughout the subscription period.