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Purpose Acetylcholinesterase (AChE) is both a therapeutic target for Alzheimer’s disease and a target for organophosphorus, carbamates and chemical warfare agents. Prediction of the likelihood of compounds interacting with this enzyme is therefore important from both therapeutic and toxicological perspectives. Materials and Methods Support vector machine classification and regression models with...
Purpose The human pregnane X receptor (PXR) is a transcriptional regulator of many genes involved in xenobiotic metabolism and excretion. Reliable prediction of high affinity binders with this receptor would be valuable for pharmaceutical drug discovery to predict potential toxicological responses Materials and Methods Computational models were developed and validated for a dataset consisting of...
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