Obiettivo To discover new therapeutics an innovative theoretical computer-assisted approach is developed and validated experimentally in a search for new cognition enhancers, anxiolytics and anticonvulsants. Probability to find new chemical entities are increased by virtual combinatorial design of compounds highly diversed chemically including different types of heterocycles: 5-membered (thiophenes, thiazoles, imidazoles, oxazoles, pyrroles), 6-membered (pyridines, pyrimidines), 7-membered (diazepines, triazepines), fused 5+6-membered heterocycles (indoles, benzothiazoles, purines, indolizines, neutral, mesoionic and cationic azolopyridines). Three supplementary computer-aided methods to drug discovery are used to provide the complex criteria applied to new pharmaceutical leads:(1) prediction of biological activity spectra;(2) optimization of leads' properies using artificial neural networks;(3) prediction of bioavailability and toxicity.New compounds from different chemical classes are virtually designed, synthesized and tested as potential cognition disorders, anxiolytics and anticonvulsants. Analytical computer system for de novo design of compounds with required complex of properties is developed and applied to the second generation of lead compounds, taking into account the results of the previous experiments and using lead optimisation methods by neural networks and genetic algorithm. The most prospective compounds are selected, synthesized and tested. The innovative approach developed within the frame of the project can be applied for compounds from the other chemical series and in search for new leads in different pharmacotherapeutic areas. Programma(i) IC-INTAS - International Association for the promotion of cooperation with scientists from the independent states of the former Soviet Union (INTAS), 1993- Argomento(i) 3 - Chemistry OPEN - OPEN Call Invito a presentare proposte Data not available Meccanismo di finanziamento Data not available Coordinatore Aristotelian University of Thessaloniki Contributo UE Nessun dato Indirizzo 54006 Thessaloniki Grecia Mostra sulla mappa Costo totale Nessun dato Partecipanti (9) Classifica in ordine alfabetico Classifica per Contributo UE Espandi tutto Riduci tutto Institute of Organic Synthesis Russia Contributo UE Nessun dato Indirizzo 20, S. Kovalevskoy Street 620219 Ekaterinburg Mostra sulla mappa Costo totale Nessun dato Leuven University Belgio Contributo UE Nessun dato Indirizzo Celestijnenlaan 200F 3001 Heverlee (Leuven) Mostra sulla mappa Costo totale Nessun dato Liverpool John Moores University Regno Unito Contributo UE Nessun dato Indirizzo Byron Street L33AF Liverpool Mostra sulla mappa Costo totale Nessun dato M.V. Lomonosov Moscow State University Russia Contributo UE Nessun dato Indirizzo Vorobyovy Gory 119899 Moscow Mostra sulla mappa Costo totale Nessun dato MOLDOVA Academy of Sciences Moldova Contributo UE Nessun dato Indirizzo Academy St., 3 2028 Kishinev Mostra sulla mappa Costo totale Nessun dato Russian Academy of Medical Sciences Russia Contributo UE Nessun dato Indirizzo Pogodinskaya Street, 10 119832 Moscow Mostra sulla mappa Costo totale Nessun dato Russian Academy of Medical Sciences Russia Contributo UE Nessun dato Indirizzo Baltiyskaya Street, 8 125315 Moscow Mostra sulla mappa Costo totale Nessun dato University of Minho Portogallo Contributo UE Nessun dato Indirizzo Campus de Gualtar 4710 Braga Mostra sulla mappa Costo totale Nessun dato Université François Rabelais Francia Contributo UE Nessun dato Indirizzo Parc Grandmont 37200 Tours Mostra sulla mappa Costo totale Nessun dato
