Drug, drug guidance system, magnetic detection system, and drug design method

Abstract

It is intended to provide a drug delivery system which makes it possible to solve the existing technical problems and is easily usable in practice. A drug, which comprises an organic compound or an inorganic compound and has been magnetized by modifying a side chain and/or crosslinking side chains, is induced by a magnetic force into target tissues or an affected part.

What is claimed is: 
     
         1 . A drug design method through computer simulation techniques using a computer, the computer including:
 memory for storing programs for executing the computer simulation;   an input device for inputting data to the programs;   an arithmetic unit for performing computation based on the data and the programs; and   an output device for outputting the operation results;   wherein the arithmetic unit sets with respect to an organic or inorganic compound used as the drug, a molecular model having modified side chains and/or crosslinked side chains; determines whether or not the molecular model is magnetic, from a spin-charge density distribution obtained by numerical calculation for the molecular model; and then outputs the molecular model that has been determined to be magnetic, as an optimum compound to the output device.   
     
     
         2 . A system according to  claim 1 , wherein the arithmetic unit moves respective atoms constituting the drug for a specified distance in an optimum direction estimated from a wave function in a three-dimensional space, calculates interatomic force then acting on the respective atoms, and thereby determines that the structure of the drug when the interatomic force becomes zero is the optimum state. 
     
     
         3 . A system according to  claim 1 , wherein the arithmetic unit forms the molecular model of a plurality of atoms constituting the drug by crosslinking the atoms, in the process of optimizing the structure of the drug and then computes the interatomic force regarding the molecular model. 
     
     
         4 . A system according to  claim 1 , wherein whether the molecular model is ferromagnetic or ferrimagnetic is determined based on the spin-charge density distribution. 
     
     
         5 . A system according to  claim 2 , wherein the arithmetic unit forms the molecular model of a plurality of atoms constituting the drug by crosslinking the atoms, in the process of optimizing the structure of the drug and then computes the interatomic force regarding the molecular model. 
     
     
         6 . A system according to  2 , wherein the magnetic strength of the molecular model is determined based on the spin-charge density distribution. 
     
     
         7 . A system according to  claim 3 , wherein the magnetic strength of the molecular model is determined based on the spin-charge density distribution. 
     
     
         8 . A system according to  claim 4 , wherein the magnetic strength of the molecular model is determined based on the spin-charge density distribution. 
     
     
         9 . A system according to  claim 1 , wherein the magnetic strength of the molecular model is determined based on the spin-charge density distribution.