11th International Conference on Chemical Structures

May 27-31 2018, Noordwijkerhout
The Netherlands

Scientific Program

The scientific program can also be downloaded as a PDF soon.

We also will provide the Book of Abstracts here soon.

Sunday, May 27, 2018

12:00 - 18:00

REGISTRATION

Atrium Lounge
15:00 - 17:00

PRE-CONFERENCE WORKSHOPS

 
  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

Coffee Break

 
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
 
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 Lounge
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 Lounge
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
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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 Lounge
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 Lounge
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
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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 - 11:30

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
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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 - 13:00

CHEMINFORMATICS

Rotonde
11:00 - 11:30 Comparison and Analysis of Molecular Patterns on the Example of SMARTS
Schmidt, Robert
Rotonde
11:30 - 12:00 Anisotropic Atom Reactivity Descriptors for the Prediction of Liver Metabolism, Ames Toxicity and Hydrogen Bonding
Göller, Andreas Hans
Rotonde
12:00 - 12:30 Exploring 3D Molecular Shape Using Spectral Geometry
Seddon, Matthew
Rotonde
12:30 - 13:00 Creating Atom-to-Atom Mapping in Chemical Reaction Using Machine Learning Methods
Madzhidov, Timur
Rotonde
13:00 - 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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