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

SCIENTIFIC PROGRAM OF THE EuroQSAR 2018

Session 1 Ligand-Based and Structure-Based Approaches to Drug Design [Lecture Hall]
Session Chair
Alex TROPSHA (University of North Carolina, Chapell Hill, USA)
09:00 IS01 - IN SILICO TARGETING TO SINGLE AND MULTIPLE PROTEINS-EXTENDING THE TEACHINGS OF HANSCH AND FUJITA.
Amiram GOLDBLUM (he Hebrew University of Jerusalem, Jerusalem, Israel)
09:30 IS02 - EXPLORING PROTEIN-LIGAND BINDING USING DYNAMIC 3D INTERACTION PATTERNS
Gerhard WOLBER (Freie University Berlin, Berlin, Germany)
10:00 OP01 - PREDICTING ACTIVITY USING THE ELECTROSTATIC COMPLEMENTARITY OF PROTEIN-LIGAND COMPLEXES
Tim CHEESERIGHT (Cresset, Cambridge, United Kingdom)
10:20 OP02 - DEEP LEARNING MODELS IN DRUG DESIGN
Thomas STEINBRECHER (Schrödinger Inc, New York, USA)
10:40-11:10 Coffee Break
10:55-11:05 Flash Oral Presentation (FOP Session-1) [Poster Hall]
FOP01 - MOLECULAR MODELLING FOR MACROCYCLE DRUG DESIGN
Tatjana BRAUN (Schrodinger GmbH, Mannheim, Germany)
Session 2 Ligand-Based and Structure-Based Approaches to Drug Design [Lecture Hall]
Session Chair
Amiram GOLDBLUM (The Hebrew University of Jerusalem, Jerusalem, Israel)
11:10 IS03 - PREDICTING RESISTANCE OF CLINICAL ABL MUTATIONS TO TARGETED KINASE INHIBITORS USING ALCHEMICAL FREE-ENERGY CALCULATIONS
Stephan EHRLICH (Schrodinger GmbH, Mannheim, Germany)
11:40 IS04 - TOPOISOMERASE INHIBITORS: A CASE STUDY OF STRUCTURE-BASED APPROACHES
Renate GRIFFITH (The University of New South Wales, Sydney, Australia)
12:10 OP03 - BEST PRACTICES OF COMPUTER-AIDED DRUG DISCOVERY (CADD): LESSONS LEARNED FROM THE DEVELOPMENT OF A PRECLINICAL CANDIDATE FOR PROSTATE CANCER WITH A NEW MECHANISM OF ACTION
Artem CHERKASOV (University of British Columbia, Vancouver, Canada)
12:30 OP04 - MANIPULATION OF ACID/BASE PROPERTIES IN DRUG DISCOVERY
David MANALLACK (Monash University, Melbourne, Australia)
12:50-13:50 Lunch & Poster Session
13:50-14:00 Flash Oral Presentations (FOP Session-2) [Poster Hall]
FOP02 - TORLIB18: FROM SMARTS HIERARCHY ANALYSIS TO SMOOTH SCORING OF SMALL-MOLECULE TORSION ANGLES
Agnes MEYDER (University of Hamburg, Hamburg, Germany)
14:00-14:10 FOP03 - TARGETING AND MULTITARGETING GPCRS OF THE CNS
Shayma EL-ATAWNEH (The Hebrew University of Jerusalem, Jerusalem, Israel)
Session 3 Binding Kinetics in Drug Discovery [Lecture Hall]
Session Chair
Renate GRIFFITH (The University of New South Wales, Sydney, Australia)
14:15 IS05 - DYNAMIC DOCKING TO INVESTIGATE THERMODYNAMICS AND KINETICS OF DRUG-TARGET BINDING.
Andrea CAVALLI (Italian Institute of Technology, Genova, Italy)
14:45 IS06 - PREDICTION OF RELATIVE DRUG-PROTEIN RESIDENCE TIMES
Daria KOKH (The Heidelberg Institute for Theoretical Studies, Heidelberg, Germany)
15:15 OP05 - IN SILICO PREDICTION OF BINDING KINETICS FOR PROTEIN-LIGAND COMPLEXES
Samia ACI-SÈCHE (Université d`Orléans-CNRS, Orléans Cedex 2, France)
15:35 OP06 - DISSECTING UNBINDING KINETICS IN GK AND GSK-3BETA VIA ELECTROSTATICS DRIVEN ADIABATIC BIAS MOLECULAR DYNAMICS
Dorothea GOBBO (Italian Institute of Technology, Genova, Italy)
15:55 OP07 - EFFECTS OF MACROMOLECULAR CROWDING ON THE DIFFUSION RATES OF ENZYME SUBSTRATES AND DRUG-LIKE MOLECULES
Ariane F NUNES ALVES (Heidelberg University, Heidelberg, Germany)
16:15-16:45 Coffee Break
16:30-16:40 Flash Oral Presentation (FOP Session-3) [Poster Hall]
FOP04 - ALLOSTERIC REGULATION OF CIP2A ONCOPROTEIN AND ITS THERAPEUTIC IMPLICATIONS
Karolina PAVIC (University of Turku and Åbo Akademi University, Turku, Finland)
Session 4 Molecular Dynamic Simulations and Related Methods [Lecture Hall]
Session Chair
Andrea CAVALLI (Italian Institute of Technology, Genova, Italy))
16:45 IS07 - ENTROPIC AND ENTHALPIC DECOMPOSITION OF PROTEIN HYDRATION SITES FROM 3D RISM THEORY
Stefan GÜSSREGEN (Sanofi-Aventis Deutschland GmbH, Frankfurt, Germany)
17:15 IS08 - UTILIZATION OF MOLECULAR DYNAMICS IN COMPLEX STRUCTURE PREDICTION
Michal VIETH (Lilly Biotechnology Center, San Diego, California, USA)
17:35 OP09 - ALTERNATIVE TARGETS FOR NEURODEGENERATION: BEYOND AGGREGATION OF MISFOLDED PROTEINS
Giulia ROSSETTI (Forschungszentrum Juelich, Juelich, Germany)
17:55 OP10 - PROTEIN DYNAMICS AND ALLOSTERY IN FUNCTION
Turkan HALILOGLU (Bogazici University, Istanbul, Turkey)
18:15 OP11 - AUTOMATED LINEAR INTERACTION ENERGY BINDING AFFINITY COMPUTATION WITH DEFINED APPLICABILITY DOMAIN
Daan GEERKE (Vrije Universiteit Amsterdam, Amsterdam, Netherlands)
18:35 OP12 - A VIRTUAL REALITY INTERFACE FOR ENSEMBLE-BASED DRUG DESIGN
Jordi JUAREZ-JIMENEZ (University of Edinburgh Edinburgh, United Kingdom)

IS: Invited Speach

OP: Oral Presentation

FOP: Flash Oral Presentation

QCMS Meeting: QSAR, Cheminformatics and Modeling Society Meeting

Member Area

Sign Up

Forgot your EuroQSAR 2018 ID ? Click Here!

Remember me

Organisers

EFMC Sponsored Event

Sponsors

Media Partners

Exhibitors