FUSION – STS In Silico Chemical Screening 2018-12-21T21:18:45+00:00

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The Future of Chemical Screening

FUSION STS™ is a feature-rich software application for systems toxicology and in silico chemical screening. FUSION STS is different by design. FUSION STS utilizes multiple high-quality chemical and omic data types and advanced machine learning technologies to explore and predict toxicity potential within a diverse range of compounds, species, and endpoints. FUSION STS is a complete solution providing experimental data, biochemical knowledge, and automated model development in one easy-to-use integrated system. FUSION STS can be live linked with chemical assays, production instrumentation, and environmental sensors for real-time analysis and process control. FUSION STS is redefining the future of green chemical design, accelerated drug development, and safer food production.

Chemical Intelligence. Protecting Health. Protecting the Environment

FUSION promotes intelligent testing strategies, accelerated product development, and
safer production processes.

View this new industry video from HTPC on The Future of Toxicology

FUSION STS IN ACTION

Quantitative Structure Toxicity Relationships (QSTR)

Artboard 5newA Fortune-500 corporation’s Advanced Materials Division utilizes FUSION STS for high throughput screening of chemical compounds. The goal is to reduce or eliminate the hazardous properties within consumer food packaging. From FUSION STS setup to effective multi-target screening in under 10 days.

Advanced Data Set Development

FUSION STS provides on-demand access to the best-in-class public chemical and assay data. FUSION STS lets you interactively construct a training dataset based on a broad range of chemical properties, biochemical targets, and toxicity endpoints. Users can review a dataset’s combined chemical-assay profile based on the desired domain-of-applicability (DoA) for topological, geometric, and physiochemical descriptors, linear and circular fingerprints, and a growing inventory of structural alerts—visually and in real time. Users can continually refine their dataset using built-in literature search options accessing over 20 million peer-reviewed articles in Pubmed automatically filtered on the terms and concepts in your data, further ensuring the latest experimental results are utilized during model development. FUSION STS is accelerating how quickly high-quality data can be located and utilized in the research enterprise.

  • PubChem
  • PubChem 3D
  • PubMed

Fully integrated chemical and molecular data, bioassay results, and pathway knowledge for immediate use in advanced QSTR models.

Automated Safe-Chemical Design

discovery2FUSION STS is designed to rapidly explore your chemical space utilizing AI-based search techniques to identify and characterize toxicity potential across hundreds of species, target, and endpoint combinations. FUSION STS allows researchers to build virtual chemical libraries by selecting predefined reaction schemes or by performing retrosynthetic analysis starting from a target molecule. On-screen automation options allow you to define reactivity/selectivity rules, substructure exclusions, minimum compound diversity, and maximum structure complexity to remain compliant with project objectives. FUSION STS will design and test thousands of structure-hazard combinations per day and provide real-time assessment of each compound’s physical properties, structural alerts, pathway involvement, and disease associations. FUSION STS can identify promising chemical structures and perform in silico toxicity screening without custom programming or costly IT support. FUSION STS is redefining how quickly statistical and mechanistic QSTR based systems can be developed.

FUSION STS models are based on a rich matrix of chemical and biological features to increase mechanistic interpretability.

Real-Time Toxicity Screening

In silico models complement and often reduce the need for physical experiments providing a level of flexibility and reproducibility not available in other screening technologies today. Researchers can now perform real-time in silico toxicity screening across a range of species, endpoints and targets on demand. Upon submission of a new compound, FUSION STS responds with a toxicity prediction, prediction confidence, a multiscale visual inventory of chemical descriptors, structural alerts, pathway involvement, and disease associations all live linked to the supporting literature. On-demand access to this diverse range of information will assist with mechanistic understanding and accelerate complex AOP studies. FUSION STS is redefining the impact statistical and mechanistic QSTR based systems are having on green chemical design, accelerated drug development, and safer food production.

  • Real-Time Chemical Alerts

  • Comprehensive AOP Analysis

  • Weight-of-Evidence Reporting

FUSION STS models can serve as embedded microservices for enterprise HTS platforms or distributed
environmental sensors for real-time hazard identification.

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