Method of comparing the shape of the calculation method and two molecules of molecular volume .

摘要

The present invention relates to the design and screening of drug molecules, in particular, to compare the method of the shape of the calculation method and two molecules of molecular volume. The method reads the three-dimensional structural information of a first molecule, the method including the three-dimensional structural information the type and coordinates of each atom in the molecule, based on the type of each atom in the first molecule to give the corresponding van der Waals radii Te, the three-dimensional structure information, the step of converting a set of Gaussian sphere representing each atom in the molecule, calculating a Gaussian sphere sets of overlapping volumes of each pair When includes calculating a weight value for each Gaussian sphere, a self-overlapping volume of the first molecule is calculated, and a self-overlapping volume of the first molecule step of the volume of the first molecule. The present invention, mathematical representation of molecular shape, comparison of the shape between the drug molecules, and is applicable to the comparison of the pharmacophore of the drug molecules, these comparison methods are used for virtual screening of drug molecules. .. [Selection Figure Figure 3.