Tox Boxes 2.0

Tox Boxes is a new high quality toxicity prediction software. The software provides predictions for three basic toxicity endpoints: acute toxicity, genotoxicity and organ-specific health effects. Toxic effects of molecules are predicted solely from the chemical structure. Tox Boxes v 2.0 employ large and validated databases, robust Structure-Activity Relationship (C-SAR, QSAR) models in combination with expert knowledge in organic chemistry and toxicology. Pharma Algorithms have developed new computational methodologies to ensure the reliability and accuracy of predictions. The software incorporates a number of technological innovations:

• Semi-automated verification and analysis of in vivo data in a way that generates new knowledge – not just abstract statistical correlations.
• The ability to identify and visualize specific structural toxicophores.
• Computational methods providing confidence intervals and probabilities, expressing the reliability of prediction numerically.

Features:

• Prediction of Acute Toxicity, Genotoxicity, Health Effects for a single compound or compound collections.
• Predictions are supplied with the 95% confidence intervals or probabilities, providing an indication on the reliability of each prediction.
• Toxicophores are identified and displayed, giving insight as to which parts of the molecule are responsible for the toxic effect.
• Integration of the prediction software with databases containing the training data, availability and behavior of similar compounds can be checked and analyzed by user.
• Reference Compound Dictionary – a large collection of marketed chemicals and drugs, enabling fast property prediction from compound trade name.
• Calculation of LogP, pKa, LogD and solubility for initial assessment of ADME profile.

Benefits:

• Reduce attrition rate with early toxicity screening.
• Reduce, prioritize and refine animal toxicity testing needs based on in vitro experiments and in silico prediction.
• Rapid analysis and information for optimizing compounds and direction of new compound synthesis.
• Use toxicity predictions as a reference tool.

Predicted Health Effects for beta-blocker Betaloc®. Betaloc® shows effect on cardiovascular system and low probability of adverse effects on other organs including liver

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Related products:

ADME Boxes - ADME prediction suite

Algorithm Builder - development platform for custom predictive algorithms