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A simple method for reaction rate prediction of ester hydrolysis

2005; Elsevier BV; Volume: 725; Issue: 1-3 Linguagem: Inglês

10.1016/j.theochem.2005.02.086

1872-7999

Hongzhou Zhang, Xianggui Qu, Howard Y. Ando,

Computational Drug Discovery Methods

Ester hydrolysis is described by chemical descriptors calculated from quantum mechanic methods. Statistical analysis with good fitting (cross-validated Radj2=92.4%) and predicting capability (cross-validated Radj2=91.9% for test molecules) were established through multiple linear regression. Contributions of descriptors in these statistical models were compared and the two-variable models provide sufficient information at high level of calculation.