The CARSO Procedure

In the first case, the structural description of over 100 thienyl- and furyl-benzimidazoles and benzoxazoles was multivariately characterized to identify three latent variables. A set of 16 informative molecules was derived thereafter on applying a central composite design criterion in these latent variables to all the available structures. The data were analyzed by a linear PLS model, which permitted the optimization of three structural features out of four. The fourth one, the substituent linked to the homocyclic ring of the bicyclic system was finally optimized by the CARSO procedure in terms of the substituents PPs, predicting two new compounds as possible optimal structures. Indeed, later analysis revealed the accuracy of these predictions. 

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