In today’s toxicology landscape, in silico profiling has emerged as a powerful approach for providing insights into the toxicity profile of chemicals, specifically their toxicological characteristics. In silico toxicity profiling involves the use of computational methods to predict potential adverse effects, such as acute toxicity, target organ toxicity (e.g., hepatobiliary and cardiotoxic effects), genotoxicity and carcinogenicity for a compound of interest.
Considering the many endpoints that need to be evaluated, in silico profiling may generate a large amount of data. Such data may provide highlights on structural features that are ‘hot spots’ for toxicity. Further, where individual effects or mechanisms are assessed, an interpretation of the prediction regarding a higher tier toxicity outcome needs to be understood. For example, how a prediction of endocrine receptor binding contributes to endocrine activity and the overall toxicity outcome needs to be determined. The summarization and organization of in silico profiling data is therefore important in extracting value.
One of the most significant use cases for in silico profiling is in drug discovery, where it enables early-stage screening through the identification of compounds with potential liabilities and the indication of follow-up tests that may be needed. In silico profiling also supports optimizing lead compounds through the refinement of chemical structures to minimize toxicity while enhancing therapeutic efficacy.
Additionally, in silico toxicity profiles facilitate the comparison of liabilities between compounds, helping to understand how differences in chemical structure contribute to toxic effects. Such comparisons are commonly used in read-across methodologies to support justification for toxicological and biological similarity of analogs and target structures.
Instem has been working to lift the burden of summarizing and organizing toxicity profiles (experimental and predicted) for best extracted value. As a leading provider of in silico toxicology solutions, we leverage our expertise to provide a platform that consolidates predictions across individual mechanisms, effects, and adverse events to create a comprehensive and user-friendly summary. This platform not only streamlines the data analysis process but also enhances the interpretability of the results, making it easier for researchers to identify key toxicological and structural concerns and make informed decisions. By consolidating data from various sources, we provide a holistic view of the compound’s potential toxicities, allowing for more effective risk assessment and mitigation strategies.
With Instem’s upcoming toxicity profiler, researchers can look forward to a more streamlined and insightful approach to toxicology profiling, ultimately advancing safer and more effective drug development. The toxicity profiler will be available with the upcoming release of Leadscope Model Applier.
If you would like to discuss in silico toxicity profiling, please reach out to our team of experts here.
