truTox

In silico toxicity prediction can be used to evaluate the potential toxicity profile of a compound even before it is synthesized so as to concentrate expensive resources and efforts on those compounds that are most likely to succeed. Such an approach offers the means to dramatically lower costs and reduce R&D cycle time.

Strand Genomics has developed models to predict the hERG binding potential of a drug. The hERG channel conducts a repolarising potassium current (I_kr) critical in maintaining normal cardiac rhythm. Impairing this current may lead to fatal cardiac arrhythmias.

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hERG Channel Binding

Expressed as IC₅₀, which is the concentration of drug required to inhibit I_kr by 50%. Typically binders and nonbinders to hERG are defined by the selecting an appropriate IC₅₀ cutoff value. Strand has developed three models for hERG binding that differ in the IC₅₀ cutoff values. These models in increasing order of stringency are:
a) Model 1: cutoff value is IC₅₀ 1µm
b) Model 2: cutoff value is IC₅₀ 5µm
c) Model 3: cutoff value is IC₅₀ 50µm

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Technology Consulting

:: Building tailor-made models customized to client requirements

truTox can be tailored in for use in several ways. The standard option for any user is a model that is built on a general dataset of compounds. In such a situation, the training set used to construct the model is chosen so that it contains several classes of drugs. Such models will be widely applicable for compound sets with structural diversity and whose hERG binding activities vary over a large range of values. The user also has the option of selecting models that are trained with special classes of datasets. For example, drugs specific for a particular disease or mode of action such as antihistamines, antiarrhythmics, antibiotics, etc can be selected. We also offer the user the option of tailoring the models to represent constraints on the hERG binding activity. For example, we can create a model where the separation value between a binder and a non-binder is defined differently from the 3 options presented above. For these specialized types of models, appropriate datasets from the drug library along with proprietary customer data (if needed) will be used in training and validation.

Strand provides consultancy services to build tailor-made models customized for your requirements.

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