New developments in PEST shape/property hybrid descriptors
Citations
126 citations
103 citations
102 citations
Cites methods from "New developments in PEST shape/prop..."
...For all structures TAE/RECON electrostatic potential and electrostatic potential autocorrelation descriptors (75) were calculated as implemented in the molecular operating environment and the resulting variables were subject to principal component analysis in the same program....
[...]
85 citations
Cites methods from "New developments in PEST shape/prop..."
...This suggests that generic types of QSAR models can be used to generate predictions for metabolic stability, and it is certainly likely that other computational algorithms will be applied in this area, such as Kernel-based methods; for example, support vector machines [98] and Kernel-partial least squares [106-108], which have started to be used in drug discovery [109-112] alongside new types of molecular descriptors [113]....
[...]
70 citations
References
16,073 citations
14,157 citations
82 citations