32 results about "Molecular Databases" patented technology

I describe several techniques for characterizing molecules based on the shapes of their fields. The minimal distance between two molecular fields is used as a shape-based metric, independent of the underlying chemical structure, and a high-dimensional shape space description of the molecules is generated. I then show how these attributes can be used in creating, characterizing, and searching databases of molecules based on field similarity. In particular, they allow searches of a database in sublinear time. Next, I extend the utility of this approach by describing a way to automatically break molecules into a series of fragments by using an ellipsoidal Gaussian decomposition. Not only can these fragments then be analyzed by the shape metric technique described above, but the parameters of the decomposition themselves can also be used to further organize and search databases. The most immediate application of these techniques is to pharmaceutical drug discovery and design.

I describe several methods for organizing databases of molecular structures and searching such structures. Also described are methods for characterizing molecules based on the shapes of their fields that can be used in conjunction with the methods of organizing and searching databases. In particular, the databases of molecular structures can be analyzed by a shape metric technique, and the parameters of the decomposition can be used in creating, characterizing, and searching databases of molecules based on field similarity. The most immediate application of these techniques is to pharmaceutical drug discovery and design.

The invention relates to the technical field of molecular imaging and medical image imaging technology, in particular to a positron emission medical imaging system and an imaging method. The positronemission medical imaging system comprises a measurement module, a data processing module, an analysis module and a database. The data processing module is respectively connected with the measurement module, the analysis module and the database for analyzing and processing the information obtained by the measurement module and obtaining wave functions and momentum distribution information of the electrons and positrons in the molecule. The database is the lesion molecular database and the analysis module is used for comparing the wave functions with the momentum distribution information, and locating the exit position of the gamma photon and the location of the lesion molecules. Compared with other positron emission tomography medical imaging methods, the positron emission medical imaging system and the imaging method can accurately locate the lesion molecules by only using PET method, and overcome the defect that the traditional single-mode PET can not form clear image. Meanwhile, theobtained gamma spectrum is compared with the lesion molecules in the database so as to determine the structure of lesion molecules, therefore physiological anatomy is avoided.

The invention discloses a quantum chemical high-throughput screening method for chalcopyrite inhibitors. The molecules in the two states are respectively prepared corresponding input files to obtain the first molecular database; S4 docks the molecules with metal ions to form an alkyl-functional group-metal to obtain the second molecular database; S5 optimizes and analyzes the molecules to obtain Quantum chemical parameters and log files; S6 reads the log files to obtain the output files, and by analyzing the output files, extracts the molecular structure and property parameters; S7 predicts the Gibbs free energy of the reaction and screens the flotation reagents. The invention adopts the quantum chemical method to analyze and screen typical functional group molecules, and avoids the technical problems of low success rate, low screening efficiency, risk of synthesizing unknown toxic substances, huge waste of resources and safety problems of traditional trial and error methods.