Tehdyt toimenpiteet

Drug design

The design of new drugs is expensive. The development of a medical preparation from an idea to a marketable product takes some ten years of time and can cost as much as two or three hundred million euros.

Drug design combines the results of computer simulations, laboratory tests and database searches. The volume of information to be merged is huge; apart from expertise, the work requires a functioning molecule modeling environment.

The genotype of pathogens is studied in order to determine what they need to live and to enter the human body. When this information is supplemented with molecule simulations, it is possible to get one step closer to the modeling of an infectious disease. If the behavior of pathogens is known, it is easier to design drugs to combat the diseases they cause.

Both cells and pathogens consist of proteins. The goal of drug design is to find suitable molecules that either accelerate the function of the protein under study or slow it down or, for instance, prevent the attachment – and thereby the function – of the pathogen’s proteins. Potential molecules are found in databases, and searches are facilitated by information about the structure of the target protein or about molecules whose effect on the protein is already known.

Good structural and chemical compatibility between the molecule and the protein is not enough as such. Information must have been gathered about the behavior of the drug even before the preparation is tested on people so that the tests are safe. Using, for instance, simulations and databases, researchers must ensure that the drug candidates are not toxic. Drugs must reach the desired areas in the body but should not disappear too quickly from the body through metabolism.

The same drug molecules may exist in different configurations; in consequence, their effects may also differ, depending on the configuration. Some drugs contain two enantiomeric configurations of the same active ingredient; these configurations are mirror images of each other. For instance, of the two enantiomers of thalidomide, only one prevents nausea while the other causes abnormalities in fetuses. New drugs almost always contain only one, pharmaceutically effective enantiomer.

Modeling of drug molecules and pathogens and the need for vast volumes of data have led researchers to work in close cooperation with scientists specializing in IT, mathematics and statistics, and to use bioinformatics and data mining in biological research. Seamless cooperation among these fields of science is necessary for managing and understanding massive volumes of data.

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Tehdyt toimenpiteet

Drug design


Sisältö Methods of computational science Applications of scientific computing Modeling the universe Ships and computational fluid dynamics Protein research Drug design Speech recognition and synthetic speech Modeling the human body Modeling in geosciences Geographic information systems Genotype and bioinformatics Grand Challenge research projects in CSC magazines Supercomputers and grids	Tehdyt toimenpiteet Tämä sivu suomeksi Drug design The design of new drugs is expensive. The development of a medical preparation from an idea to a marketable product takes some ten years of time and can cost as much as two or three hundred million euros. Drug design combines the results of computer simulations, laboratory tests and database searches. The volume of information to be merged is huge; apart from expertise, the work requires a functioning molecule modeling environment. The genotype of pathogens is studied in order to determine what they need to live and to enter the human body. When this information is supplemented with molecule simulations, it is possible to get one step closer to the modeling of an infectious disease. If the behavior of pathogens is known, it is easier to design drugs to combat the diseases they cause. Both cells and pathogens consist of proteins. The goal of drug design is to find suitable molecules that either accelerate the function of the protein under study or slow it down or, for instance, prevent the attachment – and thereby the function – of the pathogen’s proteins. Potential molecules are found in databases, and searches are facilitated by information about the structure of the target protein or about molecules whose effect on the protein is already known. Good structural and chemical compatibility between the molecule and the protein is not enough as such. Information must have been gathered about the behavior of the drug even before the preparation is tested on people so that the tests are safe. Using, for instance, simulations and databases, researchers must ensure that the drug candidates are not toxic. Drugs must reach the desired areas in the body but should not disappear too quickly from the body through metabolism. The same drug molecules may exist in different configurations; in consequence, their effects may also differ, depending on the configuration. Some drugs contain two enantiomeric configurations of the same active ingredient; these configurations are mirror images of each other. For instance, of the two enantiomers of thalidomide, only one prevents nausea while the other causes abnormalities in fetuses. New drugs almost always contain only one, pharmaceutically effective enantiomer. Modeling of drug molecules and pathogens and the need for vast volumes of data have led researchers to work in close cooperation with scientists specializing in IT, mathematics and statistics, and to use bioinformatics and data mining in biological research. Seamless cooperation among these fields of science is necessary for managing and understanding massive volumes of data.