About: Multidisciplinary Approach to Drug Design - Inhibition of Carbohydrate Acting Proteins

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Projekt, within Data Space : linked.opendata.cz associated with source document(s)

Attributes	Values
rdf:type	http://linked.opendata.cz/ontology/domain/vavai/Projekt
rdfs:seeAlso	http://www.isvav.cz/projectDetail.do?rowId=LH13055
Description	Cílem projektu je přispět k vývoji strategie návrhu inhibitorů napodobujících sacharidy. Modelovými proteiny budou lektiny a glykosyltransferasy zapojené do infekčních a nádorových onemocnění, které budou připraveny experimentálně. Strategie bude založena na %22in silico%22 metodách a bude sestávat z nalezení vhodných proteinových motivů vázajících sacharidy a popisu odpovídajících ligandů pomocí rozložení náboje a vybraných fyzikálně-chemických vlastností, zejména pKa, v kombinaci s virtuálním screeningem. Na konci roku 2015 budou k dispozici testy s vhodnými inhibitory a proteiny. The main goal of the project is to contribute to development of strategy to design glycomimetics based inhibitors. Selected lectins and glycosyltransferase connected with infection and cancer diseases will be used as model proteins, which will be prepared experimentally. The general strategy will be based on %22in silico%22 methods and will be composed of searching for carbohydrate-binding protein motives combined with corresponding ligand description by atomic charge distribution and by selected physico-chemical features, namely pKa, used within virtual screening. Tests with selected inhibitors and proteins will be available before the end of 2015. (en)
Title	Multidisciplinary Approach to Drug Design - Inhibition of Carbohydrate Acting Proteins (en) Multidisciplinární přístup k návrhu léčiv - Inhibice proteinů s návazností na cukry
skos:notation	LH13055
http://linked.open...avai/cep/aktivita	KONTAKT II
http://linked.open...kovaStatniPodpora	http://linked.opendata.cz/resource/domain/vavai/projekt/LH13055/celkovaStatniPodpora
http://linked.open...ep/celkoveNaklady	http://linked.opendata.cz/resource/domain/vavai/projekt/LH13055/celkoveNaklady
http://linked.open...datumDodatniDoRIV	2015-02-16 (xsd:date)
http://linked.open...i/cep/druhSouteze	VS - Veřejná soutěž ve výzkumu a vývoji
http://linked.open...ep/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open.../cep/fazeProjektu	101049686
http://linked.open...ai/cep/hlavniObor	CE - Biochemie
http://linked.open...vai/cep/kategorie	ZV - Základní výzkum
http://linked.open.../cep/klicovaSlova	drug design; glycobiochemistry; lectin; glycosyltransferase; charge calculation; virtual screening (en)
http://linked.open...ep/partnetrHlavni	Středoevropský technologický institut
http://linked.open...inujicichPrijemcu	0 (xsd:int)
http://linked.open...cep/pocetPrijemcu	1 (xsd:int)
http://linked.open...ocetSpoluPrijemcu	0 (xsd:int)
http://linked.open.../pocetVysledkuRIV	17 (xsd:int)
http://linked.open...enychVysledkuVRIV	17 (xsd:int)
http://linked.open...lneniVMinulemRoce	2014-02-28 (xsd:date)
http://linked.open.../prideleniPodpory	http://linked.opendata.cz/resource/domain/vavai/cep/prideleniPodpory/MSMT-16744%2F2013
http://linked.open...iciPoslednihoRoku	2015
http://linked.open...atUdajeProjZameru	2015
http://linked.open.../vavai/cep/soutez	SMSM2013LH3
http://linked.open...usZobrazovaneFaze	DRRVK
http://linked.open...ai/cep/typPojektu	P - Projekt výzkumu a vývoje financovaný ze státního rozpočtu
http://linked.open...ep/ukonceniReseni	2015-12-31 (xsd:date)
http://linked.open...ep/zahajeniReseni	2013-03-01 (xsd:date)
http://linked.open...tniCyklusProjektu	ZBK
http://linked.open.../cep/klicoveSlovo	drug design charge calculation glycobiochemistry glycosyltransferase lectin
is http://linked.open...vavai/riv/projekt of	MotiveValidator: interactive web-based validation of ligand and residue structure in biomolecular complexes MotiveValidator: software for validation of ligand and residue structures in biomolecular complexes Engineering the Pseudomonas aeruginosa II lectin: designing mutants with changed affinity and specificity Ligand binding in AAL lectin family - focus on aromatic residues and their interactions A Soluble Fucose-Specific Lectin from Aspergillus fumigatus Conidia - Structure, Specificity and Possible Role in Fungal Pathogenicity Rapid Calculation of Accurate Atomic Charges for Proteins via the Electronegativity Equalization Method RSL lectin - a complex approach to study carbohydrate-protein interaction Structural and functional characterization of Ralstonia solanacearum lectin mutant Catalytic Mechanism of the ppGalNAcT2 Retaining Glycosyltransferase Inferred From QM/MM Calculations Ab Initio QM/MM molecular dynamics simulations of glycosyltransferases Predicting pKa values from EEM atomic charges Lectins of Aspergillus fumigatus - possible anchor for opportunistic fungal pathogen Exploring the Reaction Mechanism of O-GlcNAc Transferase using QM/MM Molecular Dynamics QM/MM Molecular Dynamics Study of the O-GlcNAc Transferase Reaction Mechanism Combination of methods is always useful - Aspergillus fumigatus lectin AFL as a case study Combined QM/MM MERP and PES calculations on retaining glycosyltransferase ppGalNAcT2 ValidatorDB: database of validation results for ligands and non-standard residues from the Protein Data Bank
is http://linked.open...vavai/cep/projekt of	http://linked.opendata.cz/resource/domain/vavai/cep/ucast/LH13055/2013/orjk%3A14740 http://linked.opendata.cz/resource/domain/vavai/cep/ucast/LH13055/2014/orjk%3A14740 http://linked.opendata.cz/resource/domain/vavai/cep/ucast/LH13055/2015/orjk%3A14740

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