HazardExpert Pro


Customer Benefits

 

HazardExpert is an ideal tool for quick prediction of compound's toxicity in the drug discovery process or during the dispositional research phase.

 

Brief Description

 

CompuDrug's HazardExpert is an essential software tool for initial estimation of toxic symptoms of organic compounds in humans and in animals. HazardExpert can also consider the bioavailability of the compounds by a simple but powerful model. Prediction of the toxic effect is provided with such precision that it often outperforms human experts. HazardExpert is a rule-based system with open architecture, in other words, the chemists, toxicologists, drug disposition experts or environmental managers can understand, expand, modify or optimize the data on which the toxicity estimation relies. The input of the rules is facilitated by an easy-to-use graphical interface, and the toxicity estimation results are displayed by a graph which is easy to interpret and suitable for reporting.

 

Features at a Glance

  • Predicts the toxicity of organic compounds based on toxic fragments
  • Results are given for seven different toxicity classes: oncogenicity, mutagenicity, teratogenicity, membrane irritation, sensitivity, immunotoxicity, neurotoxicity
  • Bioavailability calculation based on pKa and logP
  • Bioaccumulation calculation
  • Toxicity prediction for metabolites is available
  • Histogram representation of the results including toxicity classification
  • Graphical interface for editing toxic fragments
  • Open knowledge bases - user can add own fragments

 

Citotoxicity / HazardExpert Pro upgrades

  • Elimination of cytotoxic compounds in the early phases of drug discovery can save substantial amounts of research and development costs. The nonlinearity, proven to be involved in the relationship between the molecular structure and ADME/Tox properties, explains the successful application of neural networks on this field. An artificial neural network based approach using atomic fragmental descriptors has been developed to categorize compounds according to their in vitro human cytotoxicity. This novel method can be used to filter out drug candidates with potential cytotoxic side effects in the early phases of the drug discovery pipeline. such as before synthesis or assays during lead development or lead optimization. The developed algorithm is available as a part of HazardExpert Pro module of the newest generation of the Pallas software family.

  • A new artificial neural network based approach using atomic fragmental descriptors has been developed to categorize compounds according to their in vitro human cytotoxicity. Fragmental descriptions were obtained from the linear logP calculation method implemented in Pallas PrologP program.

 

HazardExpert is operating under Windows/Linux computing platforms.

 

If you need more information about our product, please e-mail CompuDrug International at abc@compudrug.com



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