Duchowicz Pablo R, Vitale Martín G, Castro Eduardo A, Fernández Michael, Caballero Julio
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), División Química Teórica, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, 1900 La Plata, Argentina.
Bioorg Med Chem. 2007 Apr 1;15(7):2680-9. doi: 10.1016/j.bmc.2007.01.039. Epub 2007 Jan 24.
We perform linear regression analyses on 1202 numerical descriptors that encode the various aspects of the topological, geometrical and electronic molecular structure with the aim of achieving the best QSAR relationship between the antifungal potencies against the Candida albicans strain and the structure of 96 heterocyclic ring derivatives. As a realistic application we employ the model found to predict the biological activity for 60 non-yet measured compounds.
我们对1202个数值描述符进行线性回归分析，这些描述符编码了拓扑、几何和电子分子结构的各个方面，目的是在针对白色念珠菌菌株的抗真菌效力与96种杂环衍生物的结构之间建立最佳的定量构效关系（QSAR）。作为一个实际应用，我们使用所发现的模型来预测60种尚未测量的化合物的生物活性。
