COMPREHENSIVE ANALYSIS
AI Predictions Enhanced by Expert Analysis
AI PREDICTIONS
By ordering a comprehensive analysis for your compounds, you will receive, firstly, predictions (estimations) of the ADMET parameters of your choice for your compounds performed by portal.toxometris.ai. These predictions help you understand how your compounds will behave in biological systems, including how well they are absorbed, how they are distributed throughout the body, how they are metabolized and excreted, and their potential toxicity. By having these insights early in the development process, you can make more informed decisions, reduce the risk of late-stage failure, and optimize your compounds for better efficacy and safety. These predictions comes in form of PDF reports supporting data as CSV tables.
ADMET stands for Absorption, Distribution, Metabolism, Excretion, and Toxicity, which are critical properties in drug development. In drug discovery, it is important that the discovered small molecule has the desired ADMET parameters, ensuring optimal behavior of the drug in the body.
HUMAN EXPERT ANALYSIS
Our medicinal chemists and toxicologists will prepare an actionable report based on those predictions and their own analysis. Human experts bring a depth of knowledge and experience that complements the AI's data-driven predictions. They can identify subtle nuances and patterns that the AI might miss, ensuring a comprehensive evaluation of the compounds. Additionally, experts can provide contextual insights and practical recommendations that are tailored to specific research goals and regulatory requirements. Their expertise helps in validating the AI predictions, increasing the reliability and credibility of the results.
REVEALING MOLECULAR MECHANISM
Furthermore, human experts use structural alerts and modulating factors in their analysis to identify potential risks and mitigate adverse effects. These structural alerts are specific to each endpoint and are derived by experts, enhancing those from other sources. By examining these structural alerts, they can foresee possible toxicities, making the final report more explainable. They also explore which Adverse Outcome Pathways (AOPs) are activated to understand the mechanisms leading to toxic effects, providing a more thorough risk assessment. This combination of AI and expert analysis leads to more accurate and actionable outcomes, accelerating the drug development process and improving the chances of success. Such reports become especially important when no in-house toxicologist is available.
Structural alerts (SAs) are specific chemical substructures or functional groups within a molecule that have been associated with certain biological activities.
Adverse Outcome Pathways (AOPs) are conceptual frameworks that describe the progression of a biological effect from a molecular-level interaction to an adverse health outcome at the organism or population level. AOPs are typically organized into a series of key events (KEs) that occur in a sequential manner.