Abstract Using the method of stepwise multivariate linear regression (SMLR), the quantitative structure activity relationships (QSAR) of two isomeric series of taxol and its derivatives have been studied. It was foun...Abstract Using the method of stepwise multivariate linear regression (SMLR), the quantitative structure activity relationships (QSAR) of two isomeric series of taxol and its derivatives have been studied. It was found that the molar refractivity of the C3′substituent of the C13 side chain has significant correlation with its activity. We deduce that structural changes in the C3′substituents may be critical to the anticancer function. It would be useful to the design and synthesis of taxol like compounds with improved activities.展开更多
Many structure-property/activity studies use graph theoretical indices, which are based on the topological properties of a molecule viewed as a graph. Since topological indices can be derived directly from the molecul...Many structure-property/activity studies use graph theoretical indices, which are based on the topological properties of a molecule viewed as a graph. Since topological indices can be derived directly from the molecular structure without any experimental effort, they provide a simple and straightforward method for property prediction. In this work the flash point of alkanes was modeled by a set of molecular connectivity indices （Х）, modified molecular connectivity indices （ ^mХ^v ） and valance molecular connectivity indices （ ^mХ^v ）, with ^mХ^v calculated using the hydrogen perturbation. A stepwise Multiple Linear Regression （MLR） method was used to select the best indices. The predicted flash points are in good agreement with the experimental data, with the average absolute deviation 4.3 K.展开更多
文摘Abstract Using the method of stepwise multivariate linear regression (SMLR), the quantitative structure activity relationships (QSAR) of two isomeric series of taxol and its derivatives have been studied. It was found that the molar refractivity of the C3′substituent of the C13 side chain has significant correlation with its activity. We deduce that structural changes in the C3′substituents may be critical to the anticancer function. It would be useful to the design and synthesis of taxol like compounds with improved activities.
文摘Many structure-property/activity studies use graph theoretical indices, which are based on the topological properties of a molecule viewed as a graph. Since topological indices can be derived directly from the molecular structure without any experimental effort, they provide a simple and straightforward method for property prediction. In this work the flash point of alkanes was modeled by a set of molecular connectivity indices （Х）, modified molecular connectivity indices （ ^mХ^v ） and valance molecular connectivity indices （ ^mХ^v ）, with ^mХ^v calculated using the hydrogen perturbation. A stepwise Multiple Linear Regression （MLR） method was used to select the best indices. The predicted flash points are in good agreement with the experimental data, with the average absolute deviation 4.3 K.
