Thoughtful incorporation of in silico tools into early stages of research can set your project up for success in later phases of development.

Maximize Research Budgets

In vivo testing is notoriously expensive, time-consuming, and requires a large number of test animals. Similarly to high throughput screening, in silico assessments are a fast and cost-effective technique that can generate useful information about a compound. By calling attention to structural liabilities early, medicinal chemists and toxicologists can positively affect the success of a project by influencing preclinical activities such as formulation, animal model selection, and study design.

Gain Additional Insights

In vitro and in vivo studies can often yield ambiguous results. MultiCASE software is used to provide toxicologists and medicinal chemists with additional context that can aid with interpreting inconclusive experimental results and gain insights into underlying mechanisms behind the endpoint of study.

Develop Candidates with Optimal Properties

Integrating in silico testing in early discovery and research phases allows medicinal chemists to present pre-clinical candidates with optimal properties and reduced potential for adverse effects or reactive metabolite formation in vivo or during clinical studies.

Using MultiCASE software for (Q)SAR modeling and surrogate data search can aid medicinal chemists in identifying and monitoring structural liabilities related to toxicity and reactive metabolite formation

Evaluate Structural Liabilities

Similarity measures are automatically employed to find analogs that have the same structural alerts as the query chemical. The program also alerts the user to alerts contained by analogs that are not shared with the query chemical when appropriate.

Predict Reactive Metabolites

Use META Ultra and CASE Ultra together to predict whether a metabolite could have toxicological activity. Evaluate endpoints such as:



Plasma Protein Binding



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