Online Property Prediction Tools

All of them mostly employ any of the machine learning-based quantity structure-activity relationship (QSAR)/QSPR methods for property prediction. 

This site provides a range of tools for structure drawing, property prediction, etc. [52], Fig. 2.13. 

A web-based predictor, AquaSol, is available online through the ChemDB portal that can be applied to the problem of predicting aqueous solubility [54]. Molpro, another module in the portal, predicts molecular properties other than 3D stmctures. 

An algorithm for extracting useM information from the topological and geometrical representation of chemical compounds was developed and integrated to calculate molecular descriptor family (MDF) members [55]. The activity is predicted based on a learning set, a preciously obtained MDF SAR model and a molecule submitted as HIN file by the user. 

It is a commercial website used to compute 2,000 descriptors including absorption, distribution, metabolism, elimination and toxicity (ADMET)-relevant properties like caco-2 cell permeabihty, blood-brain barrier, human intestinal absorption, etc. [56]. It also comes with a drawing tool and libraiy builder. 

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