In-Silico QSTR Modeling for Predicting Reproductive & Hepatotoxicity - Biological, Toxicity, Essay Writing - Biology Assignment Help

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In-silico QSTR modeling for predicting reproductive and hepatotoxicity

The target for hepatotoxicity is cytochrome p450 microsomal enzymes and their related toxicity assay

The target for reproductive toxicity is any gene or protein which is having toxic effects and its related biological assay

The first step here is to collect the data(1000 molecules for each toxicity) from online available databases like chembl, pubchem, binding database, etc., and while collecting the data these things matter. You have to collect the data with known activity for a single target of interest (either agonist or antagonist). Also, select single biological measurements such as IC50. It's always ideal when the biological assay used to determine the activity (i.e., IC50) is the same. After data collection, these ic50 values are converted into Pic50.

The next step is to calculate molecular descriptors for that collected dataset (1000 molecules for each toxicity) by using PaDEL software or schemes PaDel descriptors. And merge all the descriptors files (separately for hepatic and reproductive toxicity) for model development

Then model development should be done using DTC-QSAR tools only. There are several steps in tools like:

• data pretreatment
• data set division
• SMLR validation
• Genetic algorithm
• Best subset selection
• MLR Validation and Y randomization and then
• External validation
• By all the above steps the model should give good results and there should be no systematic error in the external validation step, as well as all the steps that should be passed in a genetic algorithm within the limit ranges provided.
• And finally by using this model we need to predict the toxicity of unknown molecules.

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