TOPS-MODE based QSARs derived from heterogeneous series of compounds. Applications to the design of new herbicides.

A new application of TOPological Sub-structural MOlecular DEsign (TOPS-MODE) was carried out in herbicides using computer-aided molecular design. Two series of compounds, one containing herbicide and the other containing nonherbicide compounds, were processed by a k-Means Cluster Analysis in order to design the training and prediction sets. A linear classification function to discriminate the herbicides from the nonherbicide compounds was developed.

A novel approach to determining physicochemical and absorption properties of 6-fluoroquinolone derivatives: experimental assessment.

The ToSS MoDe approach is used to estimate the n-octanol/buffer partition coefficient, the apparent intestinal absorption rate constant and intestinal permeability from a 6-fluoroquinolone data set. Improved in silico methods for predicting a drug's ability to be transported across biological membranes and other biopharmaceutical properties is highly desirable to optimize new drug development. The physicochemical property (Log P) of 26 6-fluoroquinolone derivatives and the absorption properties (Log K(a) and Log P(eff)) of 21 derivatives were well described by the present approach.

Administered activity optimization in patients studied by equilibrium gated radionuclide ventriculography using pyrophosphate and technetium-99m.

Equilibrium gated radionuclide ventriculography is one of the most important fields of work in nuclear cardiology. The in vivo labelled method utilizing 99mTc and red cells labelled with pyrophosphate is one of the most widely used. In the present work determination of the optimum 99mTc activity was studied.