Understanding Chemical-Biological Interactions
St. Petersburg, Russia August 31-September 4, 2014
August 28-30, 2014
School-seminar on Computer-Aided Drug Design held on the basis of Saint-Petersburg State Chemical-Pharmaceutical Academy (Prof. Popov str., Bldg. 14, Saint-Petersburg, Russia)
Excursion Tour 1 - Peterhof (until 14:00)
Excursion Tour 2 - Pavlovsk and Pushkin (until 15:00)
Excursion Tour 3 - Hermitage (until 16:00)
Registration
Excursion Tour 4 - Boat Trip (until 16:30)
Session Chair:
Opening Ceremony
Opening Lecture - (Q)SAR, the Lifelong Learning for my Research Career
Welcome drink
Registration
Session Chair
Navigation in Chemical Space Towards Biological Activity
Interactive Visualization of Large Databases In 2D And 3D Using the Chemical Space Mapplet and Its Application to Drug Discovery
Chemical Data Visualization and Modeling: Big Data Challenge
Large-Scale SAR-Mining and Visualization in Pharmaceutical Research
Coffee Break - sponsored by SciFinder - Chemical Abstracts Service (CAS)
& Exhibition
Session Chair
Opportunities and Challenges in Therapeutics Discovery and Development
Protein Active Site Comparison with Sitehopper: Phylogeny to Polypharmacology
Ligand Promiscuity and Conformational Specificity in the Aryl Hydrocarbon Receptor (AHR): The Case of L-Tryptophan Metabolites
Molecular Field Topology Analysis (MFTA) as a Tool For Multi-Target QSAR
Lunch
Workshop organised by OpenEye (lunch served in auditorium for workshop attendees)
Poster Session & Exhibition
Session Chair
Conformational Energies of Small-Molecule Ligands in Protein-Ligand Complexes: A Quantum-Chemical Analysis of PDB Structures
Importance of Conformations in Ligand-Based Drug Discovery Approaches
Predicting Dynamically Dominated Allostery from Constraint Network Analysis
Coffee Break - sponsored by SciFinder - Chemical Abstracts Service (CAS)
& Exhibition
Ensemble-Based Drug Design, Combining Protein Structures and Simulations
City Tour for participants
Session Chair
Lead Discovery and Optimisation by Use of Interaction Kinetic Analysis
Session Chair
Which Distance For Similarity/Diversity Analysis?
Novel Method for Multi Target Selective Pharmacophore Design Using Complementary Interaction Field at the Active Sites of Acid Proteases, in Search of Anti Malarial
Identification of Mechanism of Action of DNA-Topoisomerase II Inhibitors By Molecular Modeling Studies
Coffee Break & Exhibition
Session Chair
Computational Toxicology – An Essential Part of Drug Safety
Alerting About Single Alerts: Bridging SAR and QSAR Approaches for Flagging or Avoiding Compounds with Undesired Toxicity Profiles
Chemical Systems Biology Identification of Drug Targets Related with Cardiovascular Adverse Effects
Active QSAR Modelling for Evironmental Toxicity Prediction of Chemical Substances
Lunch
Company Workshop organised by BIOVIA (formerly Accelrys) (lunch served in auditorium for workshop attendees)
Poster Session & Exhibition
The Impact of Large-Scale Genetic Data on Drug Targets
Applications of Proteochemometrics – From Species Extrapolation to Cell Line Sensitivity Modelling
“Walking Toxic Pathways” - Changes in Gene Regulation Circuits Predict Human Toxicity of Chemical Compounds after Repeated Dose Inhalation Exposure
Coffee Break & Exhibition
Chemical Informatics Applied to Health and Drug Safety
Session Chair
From QSAR to MQSPR and Beyond: Predictive Materials Informatics Using a Blend of Heuristic and Physics-Based Methods
QSPR Modeling of Chemical And Physical Stability of Pharmaceuticals
Recent Trends in QSAR Modeling of Chemical Mixtures
Material-Informatics: Chemoinformatics and Combinatorial Material Science for the Design of Novel Photovoltaic Cells
Coffee Break & Exhibition
Session Chair
On the Nature of Non-Classical Hydrogen Bonds and Aromatic Interactions
Molecular Design of Bivalent and Dual Action Drugs
The Road Ahead: New Challenges for Computational Forecasts
In Silico Prediction of Aqueous Solubility, from Random Global Model to Individual Local Regression for Each Chemical of Interest
Lunch & Exhibition
Company Workshop organised by Chemical Computing Group (lunch served in auditorium for workshop attendees)
Hansch Awardee: Lessons Learned from Chemical and Biological Data - Scientifically, and Personally
Excursion Tour 5 - Hermitage (until 19:00)
Excursion Tour 6 - Boat Trip (until 17:30)
Banquet
Session Chair
META-QSAR
Performance Evaluation of Common Virtual Screening Tools on Selected Representatives of Different Target Classes
Structural and Functional Interpretation of QSAR Models
Coffee Break & Exhibition
Closing Lecture - Large-Scale Chemogenomics in Pharma - Definition, Benchmarking, and Application
Session Chair
4 poster presentations selected by the committee (5 minutes each)
Session Chair
Closing Ceremony
Lunch
Start of parallel sessions