11th International Conference on Chemical Structures
May 27-31 2018, Noordwijkerhout
The Netherlands
May 27-31 2018, Noordwijkerhout
The Netherlands
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Scientific Program
The Book of Abstracts of the 11th International Conference on Chemical Structures (ICCS) is available as PDF.
Posters
The list of posters is available here.
Sunday, May 27, 2018
| 12:00 - 18:00 | REGISTRATION |
Atrium Lounge |
| 15:00 - 17:00 | PRE-CONFERENCE WORKSHOPS |
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| Application of Matched Molecular Pairs to Interactive SAR Exploration Chemical Computing Group |
Boston 13 | |
| Orion - CADD on the Cloud OpenEye Workshop |
Boston 15 | |
| 17:00 - 18:00 | Free time |
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| 18:00 - 18:15 | WELCOME |
Rotonde |
| 18:15 - 19:00 | KEYNOTE ADDRESS - CSA Trust Mike Lynch Award |
Rotonde |
| From Teletype Structure Input to a Biology and Chemistry Intelligent Knowledge Graphs: My 45 Years in Cheminformatics Awardee Dr. Rudy Potenzone |
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| 19:00 - 20:00 | WELCOME RECEPTION |
Atrium |
| 20:00 - 22:00 | RECEPTION DINNER |
Atrium |
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Monday, May 28, 2018
| 8:30 - 10:00 | INTEGRATION OF CHEMICAL INFORMATION |
Rotonde |
| 8:30 - 9:00 | Synthetically Accessible Virtual Inventory (SAVI) – Reaction Generation and Handling at the One-Billion Compounds Scale Patel, Hitesh Jayantilal  |
Rotonde |
| 9:00 - 9.30 | Fast Molecular Searching Tools and Their Extension at GSK Pogany, Peter |
Rotonde |
| 9:30 - 10:00 | Analysis of the ToxCast & Tox21 Compound Set Using Regulator-derived GHS Toxicity Annotations and in silico-derived Protein-target Descriptors Allen, Chad Henry George |
Rotonde |
| 10:00 - 10:30 | Coffee Break |
Atrium |
| 10:30 - 14:30 | STRUCTURE-ACTIVITY AND STRUCTURE-PROPERTY PREDICTION |
Rotonde |
| 10:30 - 11:00 | How Do You Build and Validate 1500 Models and What Can You Learn from Them? An Automated and Reproducible System for Building Predictive Models for Bioassay Data Landrum, Greg |
Rotonde |
| 11:00 - 11:30 | Machine Learning of Partial Charges From QM Calculations and the Application in Fixed-Charge Force Fields and Cheminformatics Riniker, Sereina |
Rotonde |
| 11:30 - 12:00 | Artificial Intelligence for Predicting Molecular Electrostatic Potentials (ESPs): A Step Towards Developing ESP-guided Knowledge-based Scoring Functions Rathi, Prakash Chandra |
Rotonde |
| 12:00 - 13:00 | Lunch |
Atrium |
| 13:00 - 13:30 | Next-Generation MD-QSAR Models of Dynamic Kinase-Inhibitor Interactions Based on Machine Learning and Molecular Dynamics Fourches, Denis |
Rotonde |
| 13:30 - 14:00 | Automated Selectivity Inversion of Kinase Inhibitors Fulle, Simone |
Rotonde |
| 14:00 - 14:30 | Multivariate Regression with Left-censored Data – Efficient Use of Incompletely Measured Bioactivity Data for Predictive Modelling Baumann, Knut |
Rotonde |
| 14:30 - 15:00 | Coffee Break |
Atrium |
| 15:00 - 19:30 | POSTERSESSION & EXHIBITION |
Atrium |
| 15:00 - 17:00 | Poster Presentations Red |
Atrium |
| 18:30 - 19:30 | Reception |
Atrium |
| 19:30 - 21:30 | DINNER |
Atrium |
| ******************** | **************************************************************************************************** | ******************** |
Tuesday, May 29, 2018
| 8:30 - 14:30 | STRUCTURE-BASED DRUG DESIGN AND VIRTUAL SCREENING |
Rotonde |
| 8:30 - 9:00 | In The Need of Bias Control: Evaluation of Chemical Data for Machine Learning Methods in Structure-Based Virtual Screening Sieg, Jochen |
Rotonde |
| 9:00 - 9.30 | An Exhaustive Assessment of Computer-Based Drug Discovery Methods by High-Throughput Screening Data Koch, Oliver |
Rotonde |
| 9:30 - 10:00 | Lessons Learned in Benchmarking Virtual Screening for Polypharmacology Lenselink, E. B. |
Rotonde |
| 10:00 - 10:30 | Coffee Break |
Atrium |
| 10:30 - 11:00 | Assisting Site-directed Mutagenesis in silico to Optimize Ligand-Binding Gutierrez de Teran, Hugo |
Rotonde |
| 11:00 - 11:30 | Structural Analysis of Chemokine Receptor-Ligand Interactions for Computational Modelling Integration in Drug Design Arimont, Marta |
Rotonde |
| 11:30 - 12:00 | Generation of Structure-based Pharmacophore Models in Protein Binding Sites Obtained from Molecular Dynamics Simulations: Application to Understanding Kd of Hsp90 Ligands Langer, Thierry |
Rotonde |
| 12:00 | Group Photo |
tba |
| 12:00 - 13:00 | Lunch |
Atrium |
| 13:00 - 13:30 | How Significant are Unusual Intermolecular Interactions? Kuhn, Bernd |
Rotonde |
| 13:30 - 14:00 | Interaction Pattern Analysis – What are we Missing? Nass, Alexandra |
Rotonde |
| 14:00 - 14:30 | Hydrogen Bonds as Determinants of Structural Stability Majewski, Maciej |
Rotonde |
| 14:30 - 15:00 | Coffee Break |
Atrium |
| 15:00 - 19:30 | POSTERSESSION & EXHIBITION |
Atrium |
| 15:00 - 17:00 | Poster Presentations Blue |
Atrium |
| 18:30 - 19:30 | Reception |
Atrium |
| 19:30 - 21:30 | CONFERENCE DINNER |
Atrium |
| ******************** | **************************************************************************************************** | *************** |
Wednesday, May 30, 2018
| 8:30 - 10:30 | STRUCTURE-BASED DRUG DESIGN AND VIRTUAL SCREENING II |
Rotonde |
| 8:30 - 9:00 | Selectivity Determining Features in Proteins with Conserved Binding Sites - A Case Study Using N-myristoyltransferase as Model System Brenk, Ruth |
Rotonde |
| 9:00 - 9.30 | Active Search for Computer-Aided Drug Design Oatley, Steven Andrew |
Rotonde |
| 9:30 - 10:00 | Conformational sampling of macrocycles in both the solid- and solution-states Hawkins, Paul |
Rotonde |
| 10:00 - 10:30 | Automated Fragment Evolution (FrEvolAted) Applied to Fragments Bound to NUDT21 Rachman, Moira Michelle |
Rotonde |
| 10:30 - 11:00 | Coffee Break |
Atrium Lounge |
| 11:00 - 13:00 | ANALYSIS OF LARGE CHEMICAL DATASETS |
Rotonde |
| 11:00 - 11:30 | Hit Dexter 2.0: Machine Learning for Triaging Hits from Biochemical Assays Kirchmair, Johannes |
Rotonde |
| 11:30 - 12:00 | Recent Advances in Chemical and Biological Search Systems: Evolution vs. Revolution Sayle, Roger |
Rotonde |
| 12:00 - 12:30 | Advancing Automated Synthesis Via Reaction Data Mining and Reuse Nicolaou, Christos |
Rotonde |
| 12:30 - 13:00 | Revealing Important Molecular Fragments in Drug Discovery Using Time Trend Analyses Zdrazil, Barbara |
Rotonde |
| 13:00 | BOX LUNCH |
|
| 13:00 - 23:00 | EXCURSION |
tba |
| ******************** | **************************************************************************************************** | ******************** |
Thursday, May 31, 2018
| 7:30 - 8:30 | Hotel Check-Out |
|
| 8:30 - 10:30 | DEALING WITH BIOLOGICAL COMPLEXITY |
Rotonde |
| 8:30 - 9:00 | Strategies for Assembling an Annotated Library for Phenotypic Screening Willems, Henriette |
Rotonde |
| 9:00 - 9.30 | Targeting of the Disease Related Proteome by Small Molecules von Korff, Modest |
Rotonde |
| 9:30 - 10:00 | Gearing Transcriptomics Towards High-Throughput Screening: Compound Shortlisting from Gene Expression Using in silico Information Aniceto, Natalia |
Rotonde |
| 10:00 - 10:30 | Discrimination of G–protein Coupled Receptors and their Conformational States Using Intramolecular Interaction Koensgen, Florian |
Rotonde |
| 10:30 - 11:00 | Coffee Break & Hotel Check-Out |
Atrium Lounge |
| 11:00 - 13:10 | CHEMINFORMATICSDedicated to Peter Willett | Rotonde |
| 11:00 - 11:10 | Some remarks Val Gillet |
Rotonde |
| 11:10 - 11:40 | Comparison and Analysis of Molecular Patterns on the Example of SMARTS Schmidt, Robert |
Rotonde |
| 11:40 - 12:10 | Anisotropic Atom Reactivity Descriptors for the Prediction of Liver Metabolism, Ames Toxicity and Hydrogen Bonding Göller, Andreas Hans |
Rotonde |
| 12:10 - 12:40 | Exploring 3D Molecular Shape Using Spectral Geometry Seddon, Matthew |
Rotonde |
| 12:40 - 13:10 | Creating Atom-to-Atom Mapping in Chemical Reaction Using Machine Learning Methods Madzhidov, Timur |
Rotonde |
| 13:10 - 13:15 | CLOSING REMARKS |
Rotonde |
| 13:15 - 14:00 | Lunch or Box Lunch |
|
| 13:30 | 1. Shuttle Busses leave for Shiphol Airport |
|
| 14:30 | 2. Shuttle Busses leave for Shiphol Airport |
|
| 14:00 - 16:00 | POST-CONFERENCE WORKSHOPS |
|
| Maximizing the Impact of Computational Modelling on Drug Design Schrödinger |
Boston 13 | |
| Chemistry Data Workflows – Leveraging Explorative Native KNIME Technology and Xemistry Custom Nodes Joint Workshop by Xemistry & KNIME |
Boston 15 | |
| 16:30 | 3. Shuttle Busses leave for Shiphol Airport |
|
| 16:30 | CONFERENCE END |
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