Factorial design strategy

Factorial design strategy in this work refers specifically to a 2n factorial design. Generally, a miminum of three factors are required to describe the chemical structure of a lead compound in terms of its electronic, lipophilic and steric properties. Using the three parameters, pi (lipophilicity), sigma (electronics), and L (length), a 2n factorial design requires 23 or 8 compounds. One additional compound is included (a central point of the design) to allow the consideration of interaction terms for a total of nine compounds. The substituents selected are orthogonally distributed so there is minimal cross correlation of factors (parameter), this ensures a set of compounds with properties well spread within the design space selected.

Correlation matrix for the pyrazole prelibrary

Pyrazole correlation matrix

Correlation matrix for the piperidone prelibrary

Piperidone correlation matrix

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