The biophore model of sulfonylurea herbicides (the training set contains 31 compounds) was obtained by using the advanced APEX-3D method. On the basis of the identilied biophore model, the activities of some known ALS inhibitors were predicted.Most of the predictions were in good agreement with experiments. The quality of the biophore model has been proved to be reliable. This research suggests a new approach for designing the new series of ALS inhibitors.
Electronegativity topologic index (ETI) method has been proposed for the numerization of structuxal information. The use of group electronegativity (ETIO) in ETI is more reasonable than that of the intrinsic state term used in the E-state model. The ETI method can be used for direct description of molecular structure information in atom level. Application example showed that the ETI method in combination with artificial neural network and regression to build QSAR model was suitable for some systems.
In this paper, a set of ATP sensitive K+ channel openers (KCO), whose structure are different, were investigated with the aim to develope our previously defined KCO’s pharmacophore model.To validate the effectiveness of the pharmacophore model, A comparative molecule field analysis (CoMFA) was proceeded, aligning the molecules according to the requirernent of the model, and good results were obtained. This pharmacophore model may be a start point to design new KCO compounds.
