21st EuroQSAR

21st European Symposium on Quantitative Structure-Activity Relationship

Where Molecular Simulations Meet Drug Discovery

 Aptuit Conference Center
Verona, Italy    September 4-8, 2016

Opening Presentation

Prof. Michele PARRINELLO
PL01 - Calculating Ligand-Protein Unbinding Rates
 
 

Plenary Lectures

Dr Russ B. ALTMAN
PL02 - Informatics Methods for Understanding Drug Binding and Action
Dr Jeffrey BLANEY
PL12 - After 40 years of Structure-based Design, What Are We Missing?
Prof. Gabriele CRUCIANI
PL07 - Prediction of Toxic Endpoints: Fact or Fantasy?
Prof. Paola GRAMATICA
PL03 - QSAR and Environmental Toxicology - From Chemical Structure to Environmental Hazard: Exploiting QSAR for Screening, Prioritization and Safer Alternative's Design
Dr Johanna JANSEN
PL06 - Computer-Aided Drug Discovery Approaches Applied to Hit-Generation
Prof. William L. JORGENSEN
PL10 - Computationally Guided Discovery of Potent Enzyme Inhibitors
Prof. Gerhard KLEBE
PL11 - Looking Beyond Affinity: What Thermodynamics and Binding Kinetics Can Tell us About Drug Molecules
Prof. Adrian J MULHOLLAND
PL05 - Biomolecular Simulations to Assay Enzyme Activity, Ligand Binding and Drug Resistance
Prof. Rebecca WADE
PL04 - Exploring Protein Dynamics for Ligand Design

Keynote Lectures

Prof. Ruben ABAGYAN
KL05 - Finding Drug Targets in 3D
Dr Ernst AHLBERG
KL09 - How Confident are you in your Predictions? Applications of Conformal Prediction and Teaching Schedules in Drug Discovery
Prof. Rommie AMARO
KL01 - Multi-Scale Structure-Based Drug Discovery
Dr Fabio BROCCATELLI
KL06 - In Silico ADME-PK in Modern Industrial Drug Discovery
Dr Zoe COURNIA
KL03 - Mechanistic and Inhibition Studies of the ARP2/3 Complex Using Computational Techniques
Dr Pierre DUCROT
KL08 - Predicting Protein-ligand Binding and Ligand Residence Time Using Smoothed Molecular Dynamics
Dr Catrin HASSELGREN
KL02 - A Method for Incorporating Proprietary SAR Information to Improve (Q)SAR Models without Disclosing Underlying Compounds
Dr Gerhard HESSLER
KL07 - Polypharmacology at Work – Examples from Pharmaceutical Industry
Prof. Masha NIV
KL04 - The Bitter Taste of Molecules: Characterization, Prediction and Connection to Genetic Variants of Human Taste Receptors

Oral Communications

Dr Martina AUDAGNOTTO
OC12 - New Insight into the Catalytic and Inhibition Mechanism of the Human Acyl Protein Thioesterase
Prof. Ruth BRENK
OC13 - Structure-Based Design of Riboswitch Ligands
Dr Daniel CAPPEL
OC08 - Rigorous Free Energy Calculations Applied to Protein Homology Models
Prof. Artem CHERKASOV
OC03 - A Cheminformatics Story Behind 141,000,000$ Molecule
Ms Evgenia DUEVA
OC23 - Fusion Inhibitors of Tick-Borne Flaviviruses: Identification and Mode of Action Study
Dr Emma EVERTSSON
OC25 - Computational Chemistry Input to the Development of Highly Potent Prevention of Activation (POA) MK2 Inhibitors
Dr Richard HALL
OC16 - The Astex Fragment Network
Dr Huixiao HONG
OC17 - QSAR Models for Prediction Of Drug-Induced Liver Injury in Human Using Decision Forest Algorithm And a Large Set of FDA-Approved Drugs
Dr Dragos HORVATH
OC14 - Mappability of Drug-Like Space: Towards a Polypharmacologically Competent Map of Drug-Relevant Compounds
Dr Jordi JUÁREZ-JIMÉNEZ
OC26 - Combining Accelerated Molecular Dynamics and Makov State Models to Disclose Hidden Protein States: Towards the Development of Selective Cyclophilin Inhibitors
Ms Mira KUUSISTO
OC19 - Prediction Of Cytochrome P450 Mediated Metabolism Using Molecular Dynamics
Prof. Thierry LANGER
OC18 - Pharmacophores: From a Static Concept to a Dynamic One
Ms Cecilia LINDGREN
OC27 - Modified Glycopeptides Targeting the Class II MHC DR4 Protein Associated with Rheumatoid Arthritis – Investigation of the Effect on T-Cell Response with MD Simulations
Prof. Jaroslaw POLANSKI
OC04 - How Much Does a Molecule Cost? Molecular Statistics Explains the Big Data Problem In QSPR
Dr Alfonso POZZAN
OC22 - Prediction of Drug Efficiency: Our Experience in CNS Drug Design and Discovery
Dr Walter ROCCHIA
OC07 - Finding a Way Toward Binding: A MD Biasing Potential Leading to the Protein-Ligand Complex
Prof. Giulia ROSSETTI
OC09 - Antagonist Binding of Human Adenosine Receptor in Nearly Physiological Conditions
Prof. Hanoch SENDEROWITZ
OC11 - Optimization Algorithms for Chemoinformatics and Material-Informatics
Dr Francesca SPYRAKIS
OC10 - Integrating Molecular Dynamics and Molecular Interaction Fields: A Way to Enhance Structure-Based Virtual Screening
Dr Vladimir SULIMOV
OC15 - Novel Gridless Program SOL-P for Flexible Ligand Docking with Moveable Protein Atoms
Dr Olga TARASOVA
OC05 - How To Increase the Concordance of the Experimental Data for QSAR Modeling: Case Study for HIV-1 Reverse Transcriptase Inhibitors
Prof. Roberto TODESCHINI
OC20 - Mixtures, Metabolites, Ionic Liquids: A New Measure to Evaluate Similarity Between Complex Chemical Systems
Prof. Alexandre VARNEK
OC02 - Chemical Reactions Mining: Big Data Challenge
Prof. Gennady VERKHIVKER
OC21 - Navigating Genetic and Structural Landscapes of Human Protein Kinome in a System-Based Network Modeling of Kinases Binding and Drug Resistance: Leveraging Inhibitor-Induced Dimerization Mechanisms in Design of Targeted Anticancer Agents
Dr Michal VIETH
OC06 - Hybrid Modeling Approach to Investigate Antibody Dynamics
Dr Joerg Kurt WEGNER
OC01 - Biosignature Based Drug Design: Impacts of a New Paradigm from a Pharma Perspective
Dr Johannes ZUEGG
OC24 - Discovery and Prediction of Novel Antimicrobial Using Large Scale Screening Data