Computer biology system

摘要

To store the presentation of /- 1 reference molecule in a memory of a computer system, /- 1 rigid substructure of the reference molecule is detected, where each substructure has /- 1 atom positions. Each atom position is linked with /- 1 atom position in the rigid substructure by a fixed link. Each rigid substructure has a global position and a global orientation in a global coordinate system. At least 2 vectors are defined with a value and direction with a fixed position and orientation in relation to a selected rigid substructure from the rigid substructures. A set of /- 3 positions is selected in the selected rigid substructure to form positions of a multiple coordinate system where /- 1 of the positions is not co-linear with the remaining positions, and the positions are fixed in relation to the selected rigid substructure. The multiple coordinate system defines a three-dimensional and angled local coordinate system. One or more of the multiple coordinate systems are selected to develop a multiple coordinate system field with data which can be coupled to each selected multiple coordinate system. A data set is stored in a data structure containing a number of data sets each containing a multiple coordinate system field and a vector field. The vector field has vector data which can be related to each of the vectors together with data on the molecule identities and the selected rigid substructure. Also claimed is a computer system to display /- 1 reference molecule with a memory and the facility to compare /- 1 reference molecule with a test molecule. A database is stored in memory with a display of /- 1 rigid substructures of each reference molecule.