Kombinirani in silico i in vitro pristup pronalaženju spojeva s mogućim ljekovitim djelovanjem

The purpose of High Throughput Screening (HTS) in pharmaceutical industry is to identify, as soon as possible, compounds that are good starting points for successful new drug development process. Experts from this area study the chemical structures of so called »hit« compounds that have been found to interact with the target protein, interfere with proliferation of different types of cells or stop bacterial or fungal growth. Hypotheses to design related structures with improved biological properties are than builded. Each idea is then tested by the iterative synthesis and testing of novel compounds in various biological assays, searching for hits with better properties and defining useful and promising »lead« molecules. In parallel, molecular modeling and chemoinformatics experts can increase efficiency and decrease experimental costs by using different database filtering methods. In such a way, hits from HTS may be assessed before committing significant resource for chemical optimization. Joint efforts of these HTS experimental and modeling groups are the best way to speed up the process of finding a new useful hits and promising leads.Svrha HTS-a u farmaceutskoj industriji je identifikacija spojeva koji mogu poslužiti kao dobre polazne molekule u procesa razvoja lijeka iz novih kemijskih entiteta. Proučavanjem kemijske strukture takvih »hit« spojeva koji interagiraju s proteinom – metom, stručnjaci iz tog područja tragaju za strukturama poboljšanih bioloških svojstava. Svaka se ideja kasnije provjerava iterativnim postupkom sinteze i testiranja novih spojeva uporabom različitih metoda bioloških probira, kako bi se došlo do hitova s boljim svojstvima i do uporabivih i obećavajućih »lead« molekula. Istovremeno, molekularno modeliranje i kemoinformatika mogu povećati učinkovitosti i smanjenja troškova eksperimenata uporabom različitih metoda filtriranja baza spojeva. Na taj način, »hitovi« iz HTS-a mogu virtualno biti procijenjeni prije značajnog ulaganja resursa u kemijsku optimizaciju. Udruženi napori eksperimentalnih HTS grupa i grupa koje se bave molekularnim modeliranjem najbolji su način ubrzavanja procesa pronalaženja novih, uporabivih »hitova« i obećavajućih »leadova«

Kombinirani in silico i in vitro pristup pronalaženju spojeva s mogućim ljekovitim djelovanjem

The purpose of High Throughput Screening (HTS) in pharmaceutical industry is to identify, as soon as possible, compounds that are good starting points for successful new drug development process. Experts from this area study the chemical structures of so called »hit« compounds that have been found to interact with the target protein, interfere with proliferation of different types of cells or stop bacterial or fungal growth. Hypotheses to design related structures with improved biological properties are than builded. Each idea is then tested by the iterative synthesis and testing of novel compounds in various biological assays, searching for hits with better properties and defining useful and promising »lead« molecules. In parallel, molecular modeling and chemoinformatics experts can increase efficiency and decrease experimental costs by using different database filtering methods. In such a way, hits from HTS may be assessed before committing significant resource for chemical optimization. Joint efforts of these HTS experimental and modeling groups are the best way to speed up the process of finding a new useful hits and promising leads.Svrha HTS-a u farmaceutskoj industriji je identifikacija spojeva koji mogu poslužiti kao dobre polazne molekule u procesa razvoja lijeka iz novih kemijskih entiteta. Proučavanjem kemijske strukture takvih »hit« spojeva koji interagiraju s proteinom – metom, stručnjaci iz tog područja tragaju za strukturama poboljšanih bioloških svojstava. Svaka se ideja kasnije provjerava iterativnim postupkom sinteze i testiranja novih spojeva uporabom različitih metoda bioloških probira, kako bi se došlo do hitova s boljim svojstvima i do uporabivih i obećavajućih »lead« molekula. Istovremeno, molekularno modeliranje i kemoinformatika mogu povećati učinkovitosti i smanjenja troškova eksperimenata uporabom različitih metoda filtriranja baza spojeva. Na taj način, »hitovi« iz HTS-a mogu virtualno biti procijenjeni prije značajnog ulaganja resursa u kemijsku optimizaciju. Udruženi napori eksperimentalnih HTS grupa i grupa koje se bave molekularnim modeliranjem najbolji su način ubrzavanja procesa pronalaženja novih, uporabivih »hitova« i obećavajućih »leadova«