Knowledge Enabled Ligand Design
Vienna, Austria August 26-30, 2012
Registration
Session Chair
Opening Ceremony
Inaugural Lecture: Myths and Fallacies about Exploring Chemical Space: SAR is the Medicinal Chemist’s Retrospective Tool in Ligand Design
Walking Dinner at the City Hall
Session Chair
OC01 - Improving 3D pharmacophore Perception and Virtual Screening by Increased Geometric Accuracy
OC02 - Receptor-Ligand Pharmacophores: A Novel Structure-Based Screening Weapon for Ligand Profiling and Discovery of Protein-Protein Interface Inhibitors
OC03 - Desigining Better Compounds Faster: the Tale of Discovering a Novel Class of CENP-E Inhibitors Using Structure-Guided Pharmacophore Methods in Combination With a New Visualization Tool
Coffee Break
Session Chair
How Valid are Popular Assumptions Applied in Computational Drug Design
OC04 - Discovery of Novel Small Molecule Inhibitors of BRD4 Using a Structure-Based Virtual Screening Approach
OC05 - Consistent Handling of Flexible Interaction Sites for Efficient Structure-Based Virtual Screening
OC06 - Discovery of Ligands for ADP-Ribosyltransferases via Docking-Based Virtual Screening
Lunch and Poster Session
13:30: Accelrys Workshop - "Ligand Profiling Using Pharmacophores"
Session Chair
OC07 - MD Simulations and Conformational Sampling of Monomeric and Dimeric GPCRS
OC08 - Community Structure-Activity Resource (CSAR) Benchmark Exercise 2011: Docking And Relative Ranking of a Blinded Congeneric Series of Compounds
OC09 - Generative Topographic Maps: Universal Tool for Data Visualization, Datasets Comparison and Structure-Activity Modeling
Coffee Break
Session Chair
Mining in Corporate Databases: What Can We Learn from our Historical Data
OC10 - Recore ROX U.
OC11 - Efficient in Silico Scaffold Hopping for Lead Finding Considering Robust Chemical Reactions and Available Reagents
OC12 - The Fast and the Precious: Reaction Driven de Novo Design in the Chemical Space of Synthetically Accessible Compounds
Coffee Break
Session Chair
QSAR: Past Achievements, Present Problems and Future Directions
OC13 - Designing MHC-I Stabilizing Peptides by Multi-Model Cascaded Machine-Learning
OC14 - Positive False Discovery Rate: A New Deal" for Shape Searching?"
OC15 - In Defense of Cross-Validation
Lunch and Poster Session
13:30: BioSolveIT Workshop - "Visual Lead Optimisation"
Session Chair
OC16 - Structure-Based Design of Covalent Inhibitors: Reality or Wishful Thinking
OC17 - Towards in Silico Structure-Based Admet Prediction: Mechanistic Insights from Probing Small Molecule Binding to Metabolising Enzymes
OC18 - An Integrated Computational Strategy to Probe Ligand Promiscuity in the Human Cytochrome 3A4
Coffee Break
Session Chair
New trends and Perspectives in QSAR Modelling
OC19 - Diverse Valid 3D-QSAR Models of Off-target Risks from Template CoMFA
OC20 - The Power of Matched Pairs in Drug Design
OC21 - A Chemogenomic Analysis of Ionization Constants
Coffee Break
Session Chair
Data Matters. The Discovery of New Knowledge
Activity cliffs, Information Theory, and QSAR
The Impact of QSAR on Medicinal Chemistry
Lunch
12:45: OpenEye Workshop - "Ligand Design and Water Thermodynamics - SZMAP at Work"
Hansch Awardee - "My Struggle with Binding Data"
Excursions
Buses leave for the Banquet
Session Chair
OC22 - Open Innovation at Openeye: A Decade of Practice
OC23 - The Lilly Open Innovation Drug Discovery Program
OC24 - Open Access Web-Services for Predicting Biological Activity
Coffee Break
Session Chair
4 poster presentations selected by the committee (5 minutes each)
OC25 - Using Public Data for Statistical Scoring Functions
OC26 - In Silico Prediction of the Target Space Relevant to Malaria
OC27 - Utopia Documents
OC28 - Open Drug Discovery Intelligence: Open Phacts and SciBite
Closing Lecture - Is it Just Me or Did the Haystack Grow? Molecular Design in a Time of Data Abundance.
Farewell Lunch
14:00: Open Phacts Workshop - "Introducing Open PHACTS"