Chair Ismail YALCIN Ankara University - Turkey
Co-Chairs Anna TSANTILI N.K. Uni. of Athens - Greece Esin AKI-YALCIN Ankara University - Turkey
Symposium Secretariat Sinan SENEM
  • Birlik Mah. 457. Sokak 29/2 Cankaya - Ankara/TURKEY
  • Phone : +90 312 447 84 92
  • Fax : +90 312 447 84 02
  • info@euroqsar2018.org

Post Congress

Poster Presentations List

Poster No Poster Title Presenting Author Affiliation Submision No
PP001 AN EMPIRICAL METHOD FOR ESTIMATING THE DESOLVATION ENERGY IN A PROTEIN-LIGAND BINDING PROCESS Yan LI Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shangai, China. TEMP PP00004
PP002 OPTIMIZATION AND EVALUATION OF 3-PHENYL-N-(2-(3-PHENYLUREIDO)ETHYL)-THIOPHENE-2-SULFONAMIDE COMPOUNDS AS ANTITUMOR AGENTS TARGETING ANTI-APOPTOTIC BCL-2 PROTEINS Mi ZHOU Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shangai, China. TEMP PP00005
PP003 APPLYING DISCRIMINANT AND CLUSTER ANALYSIS TO PREDICT ALLERGENICITY OF FOOD PROTEINS Lyudmila NANEVA Faculty Of Chemistry And Pharmacy, University Of Sofia, Sofia, Bulgaria TEMP PP00012
PP004 A COMPUTATIONAL APPROACH IN THE DRUG BINDING MECHANISM OF CANDESARTAN TO AT1R USING MOLECULAR DYNAMICS Sofia KIRIAKIDI Department of Chemistry, National and Kapodistrian University of Athens, Greece TEMP PP00018
PP005 IMPLICIT CLUSTERING BASED SELECTION OF REPRESENTATIVE CONFORMERS FROM RMSD MATRIX AND SHAPE-BASED ALIGNMENT Mihyun KIM College of Pharamcy, Gachon University, Incheon, Korea (South) TEMP PP00020
PP006 PREDICTING NEUROLOGICAL TARGETS FOR CHEMICALS UTILIZING THE TOXCAST IN VITRO DATA AND READ-ACROSS APPROACH Yaroslav CHUSHAK Henry M Jackson Foundation, United States of America TEMP PP00021
PP007 BINDING, PROTON BLOCKAGE, INHIBITION AND RESISTANCE OF THE INFLUENZA M2 WT AND S31N BY AMANTADINE VARIANTS EXPLAINED Antonios KOLOCOURIS Faculty of Pharmacy, Department of Pharmaceutical Chemistry, National and kapodistrian University of Athens, Greece TEMP PP00025
PP008 DEVELOPMENT OF A KNIME WORKFLOW IDENTIFYING AGONISTS AND ANTAGONISTS AT THE ECDYSONE RECEPTOR James FIRMAN Liverpool John Moores University, Liverpool, United Kingdom TEMP PP00026
PP009 MODELING OF RIBONUCLEIC ACID-LIGAND INTERACTIONS Filip STEFANIAK Laboratory of Bioinformatics and Protein Engineering, International Institute of Molecular and Cell Biology in Warsaw, Poland TEMP PP00029
PP010 INHIBITION OF MST1 KINASE ACTIVITY: BLOCKING SARAH DOMAIN INTERACTIONS WITH PEPTIDES Mahlet TAMIRAT Åbo Akademi University, Espoo, Finland TEMP PP00036
PP011 WATER IN PROTEIN-LIGAND INTERFACES. EVALUATION OF SOFTWARE TOOLS AND SAR COMPARISON Daniel ORTWINE Genentech, Inc., South San Francisco, United States of America TEMP PP00037
PP012 MOLECULAR DYNAMICS SIMULATIONS OF THE GLIAL CELL LINE-DERIVED NEUROTROPHIC FACTOR (GDNF) FAMILY RECEPTOR GFRALPHA1-LIGAND INTERACTIONS Larisa IVANOVA University of Tartu, Institute of Chemistry, Tartu, Estonia TEMP PP00038
PP013 LIGAND-BASED APPROACH TO IN SILICO DESIGN OF A POTENTIAL CHIKUNGUNYA VIRUS PROTEASE INHIBITOR Larisa IVANOVA University of Tartu, Institute of Chemistry, Tartu, Estonia TEMP PP00109
PP014 A NOVEL TRANSFER LEARNING METHOD USING RANDOM FOREST MODEL TWICE FOR QSAR ANALYSIS WITH SMALL DATASET Koichi HANDA Teijin Pharma Limited Hino City, Tokyo, Japan TEMP PP00039
PP015 A WEB-BASED CRYSTALLOGRAPHIC TOOL FOR THE CONSTRUCTION OF NANOPARTICLES Alexios CHATZIGOULAS Biomedical Research Foundation of the Academy of Athens (BRFAA), Athens, Greece TEMP PP00041
PP016 EXPLORING LIGAND SELECTIVITY AMONG HEPATIC ORGANIC ANION TRANSPORTING POLYPEPTIDES VIA DATA FUSION, SCAFFOLD ANALYSIS AND SEQUENTIAL BINARY CLASSIFICATION MODELLING Alzbeta TÜRKOVA University of Vienna, Austria TEMP PP00046
PP017 STRUCTURE-BASED APPROACHES PREDICTING TOXICITY IN THE HUMAN MITOCHONDRIAL RESPIRATORY COMPLEX Florentina TROGER University of Vienna, Austria TEMP PP00048
PP018 EVALUATION OF CLUSTERING APPROACHES FOR ENSEMBLE DOCKING Claas STRECKER University of Hamburg, Germany TEMP PP00050
PP019 CHEMINFORMATIC CHARACTERIZATION OF LIGAND SPECIFICITY FOR CAG REPEATS IN ANTI-HUNTINGTON THERAPY Oscar PALOMINO-HERNANDEZ Computational Biomedicine (IAS-5/INM-9), Forschungszentrum Jülich, Juelich, Germany TEMP PP00054
PP020 FRAGMENT-BASED DRUG DESIGN FOR THE 5TH BROMODOMAIN OF POLYBROMO PROTEIN 1 Vassilios MYRIANTHOPOULOS National And Kapodistrian University Of Athens, Athens, TEMP PP00225
PP021 COULD THE SODIUM ION INFLUENCE THE ACCURACY AND PRECISION OF THE LIGAND-POSING IN THE HUMAN A2A ADENOSINE RECEPTOR ORTHOSTERIC BINDING SITE USING A MOLECULAR DOCKING APPROACH? INSIGHTS FROM DOCKBENCH. Enrico MARGIOTTA University of Padova, Italy TEMP PP00059
PP022 DESIGNED ALDOSE REDUCTASE INHIBITORS BASED ON 2-(3-OXOTRIAZINOINDOLE-5-YL)ACETIC ACID: SYNTHESIS AND BIOLOGICAL ACTIVITY Lucia KOVACIKOVA Centrum of Experimental Medicine, Institute of Experimental Pharmacology And Toxicology, Bratislava, Slovakia TEMP PP00063
PP023 USING ACTIVE MACHINE LEARNING FOR THE VISUAL ANALYSIS OF SCREENING DATA Rainer FÄHRROLFES Universität Hamburg, ZBH - Center for Bioinformatics, Hamburg, Germany TEMP PP00065
PP024 MODIFICATION OF PH-DEPENDENCE FOR COILED-COIL ASSEMBLY BY INTRODUCING GLUTAMATE RESIDUE TO THE HYDROPHOBIC SURFACE: COMPUTATIONAL DESIGN AND EXPERIMENTAL MUTAGENESIS Koichi KATO College of Pharmacy, Kinjo Gakuin University, Nagoya, Japan TEMP PP00066
PP025 IDENTIFYING AGGREGATORS ON A VIRTUAL SCREENING SEARCH FOR POTENTIAL HUMAN ECTO-5'-NUCLEOTIDASE INHIBITORS Antonia TAVARES DO AMARAL Departamento de Quimica Fundamental, Instituto de Quimica, Universidade de Sao Paulo, Brazil TEMP PP00069
PP026 CHEMICAL COMPOUNDS LIBRARY ENRICHMENT STRATEGY Anaelle CLARY Modelisation Moleculaire & Cheminformatics, Institut De Recherche Servier, France TEMP PP00070
PP027 IN SILICO APPROACHES TO LIGAND DESIGN IN NEURONAL GPCRS Jonas GOßEN Forschungszentrum Jülich, Germany TEMP PP00071
PP028 DISCOVERY OF NOVEL ADENOSINE RECEPTOR ANTAGONISTS THROUGH A COMBINED STRUCTURE- AND LIGAND-BASED APPROACH Panagiotis LAGARIAS PhD Candidate, National and Kapodistrian University of Athens, Greece TEMP PP00072
PP029 FEPREPARE: A SET-UP TOOL FOR NAMD/FEP Stamatia ZAVITSANOU Computational Chemistry, Brfaa, Athens, Greece TEMP PP00073
PP030 BIOACTIVITY AND DIVERSITY LANDSCAPE OF THE EPIGENETIC CHEMICAL SPACE Jose MEDINA-FRANCO Universidad Nacional Autonoma de Mexico, Mexico City TEMP PP00074
PP031 THEORETICAL STUDY FOR THE INFLUENCE OF ASP-RESIDUE STEREOINVERSION AND/OR ISOMERIZATION ON THE THREE-DIMENTIONAL STRUCTURE OF RIBONUCLEASE A Tomoki NAKAYOSHI Meijo University, Nagoya, Japan TEMP PP00076
PP032 GERBIL PROTHROMBIN IS BOUND BUT NOT ACTIVATED BY STAPHYLOCOCCUS AUREUS COAGULASE: STRUCTURAL INSIGHTS FOR DESIGNING NOVEL COAGULASE INHIBITORS Ida ALANKO Åbo Akademi University, Turku, Finland TEMP PP00079
PP033 D.I.S.P. : DATAMINING FOR IN SILICO PROFILING Nicolas MUZET Sanofi R&D, 67080 Strasbourg, France TEMP PP00080
PP034 FROM EXPLORATION TO EXPLOITATION: HOW DO MODELS DEPICT TRENDS DURING LEAD OPTIMISATION? Chris LUSCOMBE GlaxoSmithKline, United Kingdom TEMP PP00081
PP035 CLASSIFICATION AND PREDICTION MODELS OF PPDB-IUPAC AND T.E.S.T DATABASES Karina MARTINEZ-MAYORGA Instituto de Quimica, Universidad Nacional Autónoma de México, Mexico City TEMP PP00082
PP036 RATIONAL BIOAVAILABILITY DESIGN: ADAPTING GASTROPLUS PHYSIOLOGICALLY-BASED PK CALCULATIONS TO LEAD OPTIMIZATION Eric MARTIN Novartis, United States of America TEMP PP00083
PP037 STRUCTURE-BASED DESIGN OF NEW MULTI-SUBSTITUTED 3,4-DIHYDROQUINOXALIN-(1H)-ONES AS POTENTIAL SOLUBLE GUANYLYL CYCLASE ACTIVATORS Dionysios-Panagiotis KINTOS Department of Pharmacy, University of Patras, Greece TEMP PP00087
PP038 THE NUCLEOBASE TRANSPORTER UAPA: INTERDOMAIN MOTIONS AND SUBSTRATE TRANSLOCATION EVENTS. AN ADVANCED MOLECULAR DYNAMICS STUDY. Iliana ZANTZA National and Kapodistrian University of Athens, Greece TEMP PP00089
PP039 COUMARIN - JACK OF ALL TRADES Sanna NIINIVEHMAS University of Turku, Finland TEMP PP00094
PP040 PLAYMOLECULE: A MACHINE LEARNING BASED PLATFORM FOR DRUG DISCOVERY Chevalier FRANCK ACELLERA, Barcelona, Spain TEMP PP00095
PP041 INTEGRATING HUMAN AND ARTIFICIAL INTELLIGENCE FOR DRUG DESIGN Giovanni CINCILLA Drug Discovery, Molomics, Barcelona, Spain TEMP PP00096
PP042 DEVELOPMENT OF A VIRTUAL SCREENING PROTOCOL FOR PREDICTION OF POTENTIAL PPARGAMMA PARTIAL AGONISM OF NATURALLY-DERIVED TRITERPENOIDS Denitsa ALUANI Department of Pharmacology, Pharmacotherapy and Toxicology, Faculty of Pharmacy, Medical University of Sofia, Bulgaria TEMP PP00097
PP043 EXPLORING THE BINDING MODE OF NEW SELECTIVE A3 ADENOSINE RECEPTOR ANTAGONISTS USING MOLECULAR DYNAMICS SIMULATIONS AND MM-PBSA CALCULATIONS Eleni VRONTAKI National and Kapodistrian University of Athens, Department of Pharmacy, Greece TEMP PP00103
PP044 CONSTRUCTION AND CHEMOMETRICS/CHEMOINFORMATICS ANALYSIS OF AN IN-HOUSE DATABASE WITH ALL PRAZIQUANTEL DERIVATIVES AS ANTISCHISTOSOMAL DRUG FOUND IN THE LITERATURE Vinicius BARROS RIBEIRO DA SILVA Département De Pharmacochimie Moléculaire, Université Grenoble Alpes, France TEMP PP00107
PP045 OPIOID LIGANDS INTERACTIONS WITH SIGMA 1 RECEPTOR Malgorzata JARONCZYK National Medicines Institute, Warsaw, Poland TEMP PP00108
PP046 COMPUTATIONAL DEVELOPMENT OF NON-HORMONAL ON-DEMAND CONTRACEPTIVES Alexander SAFANYAEV Hebrew University of Jerusalem, Israel TEMP PP00110
PP047 MULTI‐TARGETED IN‐SILICO APPROACH TO EASE CHRONIC PAIN Omri WOLK Hebrew University of Jerusalem, Israel TEMP PP00117
PP048 MULTI-TATRGETING THE GLYCOGEN STORAGE DISEASES: FEW PATIENTS, MANY TARGETS Daniel ANIS Hebrew University of Jerusalem, Israel TEMP PP0184
PP049 SEARCHING FOR DUAL ANTAGONISTS OF TLR4 AND TLR9 Noa STERN Hebrew University of Jerusalem, Israel TEMP PP00117
PP050 DEEP NEURAL NETWORKS TO SUPPORT PHENOTYPIC SCREENING CAMPAIGNS Antonio DE LA VEGA DE LEON University of Sheffield, United Kingdom TEMP PP00111
PP051 MOLECULAR DOCKING STUDIES OF SOME NOVEL BENZOTHIAZOLE DERIVATIVES ON ATPASE SUBUNITS OF BACTERIAL TYPE II TOPOISOMERASE Serap YILMAZ Trakya University, Faculty of Pharmacy,Department of Pharmaceutical Chemistry, Turkey TEMP PP00113
PP052 VALIDATION STRATEGIES FOR TARGET PREDICTION METHODS - SCOPE AND LIMITATIONS Neann MATHAI University of Hamburg - Center for Bioinformatics, Germany TEMP PP00115
PP053 TRANSLATIONAL MODELING STRATEGY TO PREDICT HUMAN SKIN PERMEATION OF NVS001 Monika GAJEWSKA Novartis Institutes for Biomedical Research, Switzerland TEMP PP00119
PP054 MAPPING PROTEIN-LIGAND FINGERPRINTS FOR EXPLORING TARGET DRUGGABILITY Giovanni BOCCI University of New Mexico, Albuquerque, United States of America TEMP PP00121
PP055 THREE-DIMENSIONAL STRUCTURE DATABASE OF NATURAL METABOLITES (3DMET): A RESOURCE OF ACCURATE CHEMICAL STRUCTURES Miki MAEDA National Agriculture and Food Research Organization, Tsukuba, Ibaraki, Japan TEMP PP00125
PP056 NAVIGATING THE CONFORMATIONAL LANDSCAPE OF MCL-1 Mohammed BENABDERRAHMANE Centre D’etudes Et Recherche Sur Le Medicament De Normanide (CERMN) France TEMP PP00129
PP057 STRUCTURE-ACTIVITY RELATIONSHIPS OF NEW SELECTIVE TYPES OF ADENOSINE RECEPTOR ANTAGONISTS REVEALED BY MOLECULAR DYNAMICS SIMULATIONS Dimitrios STAMATIS National and Kapodistrian University of Athens, Dept. of Pharmacy, Greece TEMP PP00132
PP058 MECHANISTIC INSIGHTS INTO THE ISOFORM SPECIFICITY OF TOPOISOMERASE II INHIBITORS Jissy AKKARAPATTIAKAL KURIAPPAN IIT Genova, Italy TEMP PP00133
PP059 SYNTHESIS AND MOLECULAR MODELING STUDIES OF N'-HYDROXY INDAZOLECARBOXIMIDAMIDES AS NOVEL INDOLEAMINE 2,3-DIOXYGENASE 1 (IDO1) INHIBITORS Joo-Youn LEE Korea Research Institute of Chemical Technology, Daejeon, Korea (South) TEMP PP00135
PP060 ELUCIDATION OF HUMAN, ISO, AND MOUSE GLUTAMINYL CYCLASE (QC) DIFFERENTIATION THROUGH MOLECULAR MODELING STUDIES Eungyeong Sophia LEE College of Pharmacy, Ewha Womans University, Korea (South) TEMP PP00136
PP061 STRUCTURE-BASED DRUG DESIGN FROM A SELECTIVE INHIBITOR OF ANTI-APOPTOTIC PROTEINS Camille DENIS Centre d'Etudes et de Recherche sur le Médicament de Normandie (CERMN), Caen, France TEMP PP00140
PP062 MACHINE LEARNING FOR PRECISION MEDICINE IN THE MULTIPLE OSTEOCHONDROMAS DISEASE Sergio DECHERCHI Italian Institute of Technology, Genova, Italy TEMP PP00143
PP063 A COMPUTATIONAL APPROACH TO ESTIMATE ABSOLUTE FREE ENERGY OF DRUG-TARGET BINDING Dorothea GOBBO Italian Institute of Technology, Genova, Italy TEMP PP00144
PP064 STRUCTURAL REARRANGEMENTS OF GROUP II INTRON RIBOZYMES FOR CATALYSIS: INSIGHTS FROM MOLECULAR DYNAMICS SIMULATIONS Jacopo MANIGRASSO Italian Institute of Technology, Genova, Italy TEMP PP00145
PP065 MOLECULAR SIMULATIONS TO UNRAVEL THE METAL-AIDED CATALYTIC REACTION IN HUMAN EXONUCLEASE 1 Elisa DONATI Italian Institute of Technology, Genova, Italy TEMP PP00146
PP066 CHEMOINFORMATIC ANALYSIS OF DIANAT-DB: A DATABASE OF ANTIDIABETIC COMPOUNDS FROM NATURAL PRODUCTS Abraham MADARIAGA Universidad Nacional Autonoma de Mexico, Mexico TEMP PP00148
PP067 IMPROVEMENTS QUANTUM AND MOLECULAR MECHANICS STRAIN ENERGY CALCULATIONS USING RECENTLY OPEN-SOURCED CHEMALOT TOOLS Ben SELLERS Genentech, South San Francisco, United States of America TEMP PP00149
PP068 POSSIBILITY OF IN SILICO PREDICTION OF DRUG METABOLITES BY MAJOR HUMAN CYTOCHROME P450 ENZYMES Miki AKAMATSU Graduate School of Agriculture, Kyoto University, Japan TEMP PP00150
PP069 PREDICTIVE STRUCTURAL MAPS OF BLOOD-BRAIN PERMEABILITY TO GUIDE THE DESIGN OF NEUROACTIVE COMPOUNDS Eugene RADCHENKO Lomonosov Moscow State University, Moscow, Russia TEMP PP00151
PP070 DEVELOPMENT OF PET LIGANDS TO DETECT DUAL MECHANISMS OF NEW ANALGESICS Zineb SI CHAIB Forschungszentrum Jülich, Germany TEMP PP00153
PP071 MOLECULAR MODELLING STUDIES OF SOME BENZAZOLES AS TOPOISOMERASE II INHIBITORS Ozum OZTURK Ankara University Faculty of Pharmacy Pharmaceutical Chemistry Deparment, TURKEY TEMP PP00155
PP072 INCLUDING PROTEIN FLEXIBILITY IN DOCKING STUDIES TO INTERPRET DIFFERENTIAL BINDING TO THE AH RECEPTOR Sara GIANI TAGLIABUE University of Milano-Bicocca, Milan, Italy TEMP PP00156
PP073 MOLPHER-LIB: PROGRAMMING INTERFACE FOR CHEMICAL SPACE EXPLORATION Martin ŠÍCHO University of Chemistry and Technology Prague, Czech Republic TEMP PP00158
PP074 STUDY OF GR MORPHS USING CONFORMAL CLASSIFICATION TO DEFINE APPLICABILITY DOMAIN M. Isabel AGEA LORENTE University of Chemical Technology, Prague, Czech Republic TEMP PP00159
PP075 ON CYTOCHROME P450 REGIOSELECTIVITY PREDICTION AS A STEPPING STONE FOR THE GENERATION OF STRUCTURES OF LIKELY METABOLITES Christina DE BRUYN KOPS Universität Hamburg, Germany TEMP PP00160
PP076 ACT DOMAINS CAN ACTIVATE THE CATALYTIC SUBUNITS OF ACETOHYDROXYACID SYNTHASES ACROSS SPECIES Yong Hui XIE College of Chemistry, Nankai University, Tianjin, China TEMP PP00161
PP077 COMPUTATIONAL STUDY OF THE EFFECT OF HEMAGGLUTININ MUTATION OF INFLUENZA A VIRUS ON ARBIDOL RESISTANCE Ahmed MASHALY University of Barcelona, Spain TEMP PP00162
PP078 NAVIGATING BIOLOGICAL TARGET SPACE USING QSAR AFFINITY FINGERPRINTS Wim DEHAEN University of Chemistry and Technology, Prague, Czech Republic TEMP PP00163
PP079 STRUCTURE-FUNCTION ANALYSIS OF STRIGOLACTONE RECEPTORS BY MB-QSAR Xin WEN Nankai University, Tianjin, China TEMP PP00165
PP080 DEVELOPMET OF BROAD-SPECTRUM ANTIVIRAL AGENT ABLE TO INHIBIT HUMAN DDX3 PROTEIN Claudia TRIVISANI University of Siena, Italy TEMP PP00167
PP081 INVESTIGATING FUNCTIONAL DYNAMICS AND ALLOSTERY AT MACROLIDE BINDING REGIONS ON T. THERMOPHILUS RIBOSOME Ozge KURKCUOGLU Istanbul Technical University, İstanbul, Turkey TEMP PP00168
PP082 POSITIVE AND NEGATIVE AMPA RECEPTOR MODULATORS: DESIGN OF NEW SCAFFOLDS Vladimir PALYULIN Department of Chemistry, Lomonosov Moscow State University, Moscow, Russia TEMP PP00175
PP083 POLYPHARMACOLOGY OF RUTIN FATTY ACID ESTERS Magdalena MAJEKOVA Centre of Experimental Medicine SAS, Institute of Experimental Pharmacology and Toxicology, Bratislava, Slovakia TEMP PP00176
PP084 INHIBITING TRMT2A TO AMELIORATE POLYQ DISEASES Michael MARGREITER Forschungszentrum Juelich, Juelich, Germany TEMP PP00178
PP085 BRINGING PHYSIOLOGICALLY-BASED PHARMACOKINETIC (PBPK) SIMULATION TO EARLY DRUG DISCOVERY AND DEVELOPMENT Bob CLARK Simulations Plus, Inc., Lancaster CA, United States of America TEMP PP00180
PP086 STRUCTURE-BASED DESIGN OF ALLOSTERIC CALPAIN-1 INHIBITORS POPULATING A NOVEL BIOACTIVITY SPACE Leen KALASH University of Cambridge, United Kingdom TEMP PP00181
PP087 APPLICATION OF COMPARATIVE BINDING ENERGY (COMBINE) ANALYSIS TO PREDICTION OF DRUG-TARGET BINDING KINETICS Gaurav Kumar GANOTRA Heidelberg Institute for Theoretical Studies (HITS gGmbH) Germany TEMP PP00182
PP088 MOLECULAR BASIS OF THE SELECTIVE INHIBITION OF PLASMODIUM AND CRYPTOSPORIDIUM LYSYL-TRNA SYNTHETASE Juan A. BUEREN-CALABUIG Drug Discovery Unit, School of Life Sciences, University of Dundee, United Kingdom TEMP PP00183
PP089 CREATION OF A STRUCTURALLY-DEFINED INVENTORY OF NOVEL PSYCHOACTIVE SUBSTANCES: COMPARISON WITH ESTABLISHED DRUGS OF ABUSE TO FACILITATE TOXICITY PREDICTION James FIRMAN Liverpool John Moores University, United Kingdom TEMP PP00184
PP090 PROFILING SECONDARY PHARMACOLOGY USING QSAR MODELS Ioana OPRISIU AstraZeneca, Mölndal, Sweden TEMP PP00185
PP091 COMPUTATIONAL DESIGNING PROTEIN-PROTEIN INTERACTIONS BY AMINO ACID ALTERATION ON ANKYRIN REPEAT PROTEIN IN BINDING TOWARDS DOMAIN III ENVELOPE PROTEIN DENGUE TYPE II Vannajan Sanghiran LEE University of Malaya, Kuala Lumpur, Malaysia TEMP PP00186
PP092 QSAR MODELLING OF ADIPOSE:BLOOD PARTITION COEFFICIENT: FROM SINGLE MODELS TO A CONSENSUS APPROACH Claudia Ileana CAPPELLI INERIS, Verneuil-en-Halatte, France TEMP PP00187
PP093 HTS-LIKENESS MEASURE FOR COMPOUND LIBRARY SELECTION Pavlo POLISHCHUK Institute of Molecular and Translational Medicine, Faculty of Medicine and Dentistry, Palacký University, Olomouc, Czech Republic TEMP PP00188
PP094 ENVIRONMENTAL RISK ASSESSMENT OF PHARMACEUTICAL USING QSTR APPROACHES: A CHEMOMETRIC ANALYSIS USING 2D DESCRIPTORS Kunal ROY Jadavpur University, Kolkata, India TEMP PP00190
PP095 CHEMISTRY-ORIENTED SYNTHESIS OF ANOMERIC N,N-DIARYLAMINOTETRA-HYDROPYRAN SCAFFOLD AND CHEMO-CENTRIC TARGET PROFILING OF THE SCAFFOLD Mihyun KIM College of Pharamcy, Gachon University, Incheon, Korea (South) TEMP PP00192
PP096 A BIOACTIVITY-DERIVED FINGERPRINT APPROACH TO PREDICT IN VIVO TOXICITY Nicolas BOSC EMBL-EBI United Kingdom TEMP PP00193
PP097 TOWARDS THE LEAD IDENTIFICATION AND CHARACTERIZATION OF NEW CHEMICAL MATTER FOR HUMAN TRK-A Govindan SUBRAMANIAN Zoetis, Kalamazoo, United States of America TEMP PP00194
PP098 RANKING AND PRIORITIZATION OF PHARMACEUTICALS FOR ECOTOXICITY HAZARD POTENTIAL USING QSTR AND QSTTR MODELING WITH 2D DESCRIPTORS Kabiruddin KHAN Jadavpur University Kolkata, India TEMP PP00195
PP099 DISCOVERY OF NOVEL POTENT INHIBITORS TARGETING SONIC HEDGEHOG Ying LIU Peking University, Beijing, China TEMP PP00196
PP100 CHALLENGES AND OPPORTUNITIES FOR CADD IN AN ION CHANNEL DRUG DISCOVERY PROJECT Huifen CHEN Genentech, Inc. South San Francisco, United States of America TEMP PP00197
PP101 IN VITRO AND IN SILICO ASSESSMENT OF THE SAR TRENDS IN THE BIOACTIVATION OF ARYL AMINES Huifen CHEN Genentech, Inc. South San Francisco, United States of America TEMP PP00198
PP102 QSAR MODELS AND DOCKING STUDIES OF CRUZAIN INHIBITORS Karina MARTINEZ-MAYORGA Instituto de Quimica, Universidad Nacional Autónoma de México, Mexico TEMP PP00199
PP103 CLASSIFICATION AND PREDICTION MODELS OF PPDB-IUPAC AND T.E.S.T DATABASES. Karina MARTINEZ-MAYORGA Instituto de Quimica, Universidad Nacional Autónoma de México, Mexico TEMP OP00082
PP104 READ-ACROSS MODELLING: LESSONS FROM THE PAST, VISIONS FOR THE FUTURE Agnieszka GAJEWICZ University of Gdansk, Faculty of Chemistry, Laboratory of Environmental Chemometrics, Poland TEMP PP00200
PP105 UNVEILING STRATEGIES FOR EXPLORING AND DISCOVERING MU-OPIOID RECEPTOR BIASED LIGANDS Abraham MADARIAGA Universidad Nacional Autonoma de Mexico, Mexico TEMP PP00201
PP106 LIGAND-BASED VIRTUAL SCREENING OF BCL-2 INHIBITORS USING AN ENSEMBLE OF MACHINE LEARNING ALGORITHMS Alexandros PATSILINAKOS Sapienza University of Rome, Italy TEMP PP00204
PP107 ESTIMATION AND PREDICTION OF FISH TOXICITY OF CHEMICALS USING QUANTITATIVE ACTIVITY-ACTIVITY RELATIONSHIPS Yoshimasa TAKAHASHI Toyohashi University of Technology, Kazakhstan TEMP PP00205
PP108 BOOSTED CLASSIFICATION TREES FOR EXPLORING HERBICIDE TARGET LOCATION THROUGH HIGHLIGHT MOLECULAR FRAGMENTS. Maria CELEIRO Universidade de Vigo, Campus Universitario-Lagoas de Marcosende, Vigo, Spain TEMP PP00208
PP109 BANDIT ENSEMBLE FMO FOR PROTEIN-LIGAND BINDING AFFINITY PREDICTIONS Kenichiro TAKABA Asahi Kasei Pharma Corporation, Japan TEMP PP00209
PP110 NEW DERIVATIVES OF 9,10-ANTHRAQUINONE AS ANTICANCER AND ANTIMICROBIAL SUBSTANCES: BIOLOGICAL ACTIVITY PREDICTION AND EXPERIMENTAL VALIDATION Vladimir POROIKOV Institute of Biomedical Chemistry, Moscow, Russia TEMP PP00210
PP111 IN SILICO PREDICTION STUDY OF CLASSIFYING LIGANDS FOR CYTOCHROME P450 THROUGH MACHINE LEARNING METHODS Jihee JUNG Ewha Womans University, Seoul, Korea (South) TEMP PP00213
PP112 MOLECULAR DOCKING STUDIES OF 1,1,3-TRISUBSTITUTED THIOUREA COMPOUNDS AS HUMAN GLUTAMINYL CYCLASE INHIBITORS Hyerim CHANG College of Pharmacy and Graduate School of Pharmaceutical Sciences, Ewha Womans University, Korea (South) TEMP PP00217
PP113 CAN I MAKE THIS INTO A MACROCYCLE? EFFECTIVE METHODS FOR FRAGMENT GROWING, JOINING AND CYCLISATION Tim CHEESERIGHT Cresset, Litlington, United Kingdom TEMP PP00040
PP114 COMPILATION AND ASSESSMENT OF PUBLICLY AVAILABLE STRUCTURAL ALERTS FOR TOXICITY David EBBRELL Liverpool John Moores University, United Kingdom TEMP PP00042
PP115 POSSIBILITY OF IN SILICO PREDICTION OF DRUG METABOLITES BY MAJOR HUMAN CYTOCHROME P450 ENZYMES Miki AKAMATSU Graduate School of Agriculture, Kyoto University, Kyoto, Japan TEMP PP00150
PP116 COMBINED EXPERIMENTAL AND IN SILICO THERMOSTABILITY STUDIES FOR THE HISPD PROTEIN Serdar DURDAGI Bahcesehir University, İstanbul, Turkey TEMP PP00154
PP117 HISTAMINE H3 RECEPTOR LIGANDS BY HYBRID VIRTUAL SCREENING, DOCKING AND MOLECULAR DYNAMICS SIMULATIONS Maryam HAMZEH-MIVEHROUD Tabriz University of Medical Sciences, Iran TEMP PP00009
PP118 APPLICATION OF FUJITA-BAN APPROACH TO IDENTIFY KEY INTERACTIONS STABILIZING DOF ZINC FINGERS-DNA COMPLEXES Siavoush DASTMALCHI Department of Medicinal Chemistry, Tabriz University of Medical Sciences, Iran TEMP PP00191
PP119 MOLECULAR DOCKING STUDIES ON K-RAS(G12C) WITH KNOWN ANTICANCER AGENTS USED IN THE TREATMENT OF LUNG CANCER Gozde YENICE TRAKYA UNIVERSITY FACULTY OF PHARMACY BALKAN CAMPUS, Edirne, Türkiye TEMP PP00166
PP120 QUANTITATIVE RETENTION- ACTIVITY RELATIONSHIP MODELS FOR ESTIMATION OF BIOPHARMACEUTICAL PROPERTIES OF STRUCTURALLY- DIVERSE DRUGS USING BIOPARTITIONING MICELLAR CHROMATOGRAPHY Fotios TSOPELAS Laboratory of Inorganic and Analytical Chemistry, School of Chemical Engineering, National Technical University of Athens, Greece TEMP PP00211
PP121 QUANTITATIVE RETENTION- ACTIVITY RELATIONSHIP MODELS OF PESTICIDES USING IMOBILIZED ARTIFICIAL MEMBRANE CHROMATOGRAPHY Fotios TSOPELAS Laboratory of Inorganic and Analytical Chemistry, School of Chemical Engineering, National Technical University of Athens, Greece TEMP PP00099
PP122 IN SILICO AND IN VITRO STUDIES ON THE XENOBIOTIC-METABOLIC P450 ENZYME RECOGNITION OF NEW CHEMICAL ENTITIES Njabulo GUMEDE Mangosuthu University of Technology, Durban, South Africa TEMP PP00032
PP123 REACTION AND MOLECULE DATABASE ANALYSIS BASED ON CARTRIDGE WITH BUILT-IN CONDENSED GRAPH OF REACTION-BASED SEARCH ENGINE Ramil NUGMANOV Kazan Federal University, Russia TEMP PP00092
PP124 3D MODEL OF CATALYTIC SUBUNIT OF TELOMERASE AS A POTENTIAL TARGET FOR ANTICANCER THERAPY Katarzyna SERBAKOWSKA Technical University of Gdańsk, Poland TEMP PP00130
PP125 PLATINUM NANOPARTICLES PASSIVE UPTAKE IN PRESENCE OF A GH625 COATING Sebastian FRANCO ULLOA Italian Institute of Technology, Genova, Italy TEMP PP00131
PP126 TARGET-SPECIFIC DOCKING SCORING FUNCTIONS BASED ON MACHINE LEARNING MODELS TO IMPROVE VIRTUAL SCREENING PERFORMANCE Andrew VORONKOV Digital BioPharm Ltd, Russia TEMP PP00112
PP127 PREDICTION OF LIGAND BINDING BY MACHINE LEARNING ANALYSIS OF MOLECULAR DYNAMICS TRAJECTORIES Vladimir BERISHVILI Lomonosov Moscow State University, Russia TEMP PP00116
PP128 CHARACTERIZATION OF THE READILY OBTAINABLE NATURAL PRODUCT SPACE Ya CHEN University of Hamburg, Center for Bioinformatics, Germany TEMP PP00138
PP129 HALOGENS IN PROTEIN-LIGAND BINDING MECHANISM: A STRUCTURAL PERSPECTIVE Vincent LE GUILLOUX Discngine, Paris, France TEMP PP00222
PP130 PREDICTION OF WATER SOLUBILITY OF ORGANIC COMPOUNDS USING LHASA IN-HOUSE DESCRIPTORS Andrea SARTINI Lhasa Limited, United Kingdom TEMP PP00091
PP131 AN ENDEAVOR TO ANALYZE ANTIVIRAL ACTIVITY DATA: LARGE-SCALE ANALYSIS OF VIRUS-RELATED INFORMATION TO FIND NEW INHIBITORS OF FLAVIVIRUS AND ENTEROVIRUS REPRODUCTION Anastasia NIKITINA Lomonosov Moscow State University, Russia TEMP PP00118
PP132 NTG-ACTIVITY MAP OF NATURAL ORGANIC COMPOUNDS BASED ON SELF-ORGANIZING MAP Tetsuo KATSURAGI Toyohashi University of Technology, Japan TEMP PP00177
PP133 APPLICATION OF A COMBINED METHODOLOGY INCLUDING COMPUTATIONAL CHEMISTRY, BIOPHYSICS AND SYNTHETIC ORGANIC CHEMISTRY TO OPTIMIZE THE STRUCTURE OF AMINOADAMANTANE DRUGS ACTING AT INFLUENZA A/M2 PROTEIN Athina KONSTANTINIDI National and Kapodistrian University of Athens, Department of Pharmacy, Greece TEMP PP00055
PP134 INHIBITORS OF THE M2 PROTON CHANNEL ENGAGE AND DISRUPT TRANSMEMBRANE NETWORKS OF HYDROGEN-BONDED WATERS Athina KONSTANTINIDI Department Of Pharmacy, National And Kapodistrian University, Greece TEMP PP00055
PP135 NH∙∙∙O AND CH∙∙∙O HYDROGEN BONDING IN THE LIPOPHILIC Α-HELICAL TRANSMEMBRANE DOMAIN OF THE INFLUENZA A VIRUS M2 PROTEIN Antonios KOLOCOURIS National and Kapodistrian University of Athens, Greece TEMP PP00025
PP136 THE GTM APPROACH TO INTERPRETATION OF CLASSIFICATION MODELS Gilles MARCOU Faculty Of Chemistry, University Of Strasbourg, France TEMP PP00008
PP137 STABILITY PREDICTION FOR MUTATIONS IN CYTOSOLIC DOMAINS OF CFTR Malkeet SINGH Department of Chemistry, Bar Ilan University, Tel Aviv, Israel TEMP PP00128
PP138 HIT DEXTER 2.0: AN IN SILICO TOOL FOR THE IDENTIFICATION AND AANALYSIS OF FREQUENT HITTERS Conrad STORK Center for Bioinformatics, University of Hamburg, Germany TEMP PP00127
PP139 MACHINE LEARNING MODELS FOR GUIDING PROTEIN STRUCTURE SELECTION LEAD TO IMPROVED DOCKING PERFORMANCE Ningning FAN Center for Bioinformatics, University of Hamburg, Germany TEMP PP00137

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