Toxic molecules containing multiple

ProjectLeader allows the user to predict a wide variety of further chemical and physical properties for small molecules, including those containing metals, by developing their own QSPR models. Statistical tools provided to assist in this process include simple multiple and stepwise regressions. They can also be used to calibrate the calculated results to experimental data in order to improve the accuracy of the predictions. Examples of predicted properties include quantities such as boiling points, toxicity, antibacterial activity, acidity and basicity, vapor pressure, and water solubility. 

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