GCC 2019, 15th German Conference on Cheminformatics

November 3 - 5, 2019, Mainz/Germany

Scientific Programme

11.00 a.m.
Registration opens

11.00-01.30 p.m.
SOFTWARE SESSIONS (Pre Conference Workshops)

Lecture Hall D1

11.00 a.m.

Workshop: KNIME

Hands on: exploring and learning from chemical data with KNIME Analytics Platform

D. Goldmann, Konstanz/DE , G. Landrum, Zürich/CH

Lecture Hall D2

11.00 a.m.

Workshop: OpenEye

Orion – a cloud native platform for computer-aided drug design Or Practical drug discovery in the cloud

G. Stahl, Köln/DE

Lecture Hall D3

11.30 a.m.

Workshop: Chemical Computing Group

Application of Matched Molecular Pairs to Interactive SAR Exploration

B. Sander, Köln/DE

01.00 p.m.
Welcome Coffee Lecture Hall E3 + Foyer

01.45 p.m. Opening Remarks

Conference Chair: Andrea Volkamer Lecture Hall E1 + E2


Session Chair: Wendy Warr Lecture Hall E1 + E2

02.00 p.m.

Keynote Speaker

Unveiling Key Ligand-Protein Interactions for Molecular Recognition using High-Level Quantum Mechanical Methods

M. E. Beck, Monheim am Rhein/DE , F. Neese, Mülheim an der Ruhr/DE, G. Bistoni, Mülheim an der Ruhr/DE, J. Negroni, Lyon/FR, Ch. Riplinger, Köln/DE

02.40 p.m.
Structure-Based Design of WDR5 Inhibitors for the Treatment of Leukemia

G. Poda, Toronto/CA , D. Uehling, Toronto/CA, R. Al-awar, Toronto/CA

03.05 p.m.

Keynote Speaker

Those Who Fail to Learn from History are Doomed to Repeat It:   The Impact of Informatics in Drug Discovery

M. K. Holloway, Austin, TX/US

03.45 p.m.
Coffee Break and Exhibition Lecture Hall E3 + Foyer


Session Chair: Tim Clark Lecture Hall E1 + E2

04.15 p.m.

Keynote Speaker

Digitalization in R&D

H. Weiss, Ludwigshafen/DE

04.55 p.m.
Fostering Data-Driven Materials Science Through Novel Coordination Descriptors, Atomic Site Fingerprints, and Structure Similarity Measures

N. E. R. Zimmermann, Appel/DE

05.20 p.m.
Reassessing Pauling's Rules

J. George, Louvain-la-Neuve/BE , D. Waroquiers, Louvain-la-Neuve/BE, D. Di Stefano, Louvain-la-Neuve/BE, G.-M. Rignanese, Louvain-la-Neuve/BE, G. Hautier, Louvain-la-Neuve/BE


06.00 p.m. Departure to Kupferberg Terassen in Mainz
06.45 p.m. Guided tour of their wine cellar or a nearby brewery
08.00 p.m. Dinner
10.30 p.m. Departure back to hotel

10.45 p.m.
Open Bar


Session Chair: Mirko Buchholz Lecture Hall E1 + E2

08.15 a.m.
New Validation Strategy for Benchmarking Virtual Screening Methods based on High-Throughput Screening (HTS) Data
T. Steinbrecher, Mannheim/DE
08.35 a.m.
REAL-ly large-scale Virtual Screening - Traversing Enormous Regions of Chemical Space with the GPU and CPU
G. Stahl, Köln/DE
08.55 a.m.
Short Break


Session Chair: Frank Oellien Lecture Hall E1 + E2

09.00 a.m.

Keynote Speaker

Cryo-EM and Single Particle Analysis

S. Raunser, Dortmund/DE

09.40 a.m.
Power is Nothing Without Control: Applied Computational Enzyme Engineering for Sustainable Applications

C. M. Jäger, Nottingham/GB , C. Suess, Nottingham/GB, F. Martins, Nottingham/GB, S. Gaughan, Nottingham/GB, J. Hirst, Nottingham/GB, A. Croft, Nottingham/GB

10.05 a.m.
One Million Crystal Structures: One Million Disappearing Polymorphs Waiting to Happen?

A. M. Burow, Merzhausen/DE , J. van de Streek, Merzhausen/DE, M. A. Neumann, Merzhausen/DE

10.30 a.m.
Coffee Break and Exhibition Lecture Hall E3 + Foyer


Session Chair: Katrin Schöning-Stierand Lecture Hall E1 + E2

11.00 a.m.
High-Dimensional Pairwise Variable Screening for Condensed Chemoinformatic Models

M. Kretzschmar, Braunschweig/DE , K. Baumann, Braunschweig/DE

11.12 a.m.
JAMDA – Molecular Docking Revisited

F. Flachsenberg, Hamburg/DE , M. Rarey, Hamburg/DE

11.24 a.m.
Large Scale Analysis of Esterase Substrate Promiscuity - Are Predictors of Active Site Flexibility Ready for it?

C. Nutschel, Jülich/DE , D. Mulnaes, Düsseldorf/DE, K.-E. Jaeger, Düsseldorf/Jülich/DE, H. Gohlke, Düsseldorf/Jülich/DE

11.36 a.m.
The Trajectophore - A new Method for a Dynamic Structure-Based Pharmacophore Search

S. Wussow, Magdeburg/DE , C. Jäger, Halle/DE, M. Naumann, Magdeburg/DE, M. Buchholz, Halle/DE

11.50 a.m.
Conference Photo
12.00 p.m.
Lunch: Lecture Hall C1+C2
Mentoring Lunch: Restaurant


Session Chair: Matthias Rarey Lecture Hall E1 + E2

01.30 p.m.

Keynote Speaker

A Study of Fragment Binding Modes. From Experimental Data Analysis to Prediction Using Docking

E. Kellenberger, Strasbourg/FR

02.10 p.m.
DeeplyTough: Learned Structural Comparison of Protein Binding Sites

M. Simonovsky, Champs sur Marne/FR , J. Meyers, London/GB

02.35 p.m.
Protein-ligand Binding Affinity Prediction via Artificial Intelligence and Quantum Chemistry

T. Evangelidis, Prague/CZ , S. M. Eyrilmez, Prague/CZ, C. Köprülüoğlu, Prague/CZ, J. Řezáč, Prague/CZ, K. Tripsianes, Brno/CZ, P. Hobza, Prague/CZ

03.00 p.m.
Coffee Break and Exhibition Lecture Hall E3 + Foyer


Session Chair: Paul Czodrowski Lecture Hall E1 + E2

03.30 p.m.
Development of a Conformationally Robust 3D Descriptor for Predictive Modelling in Chemoinformatics

A. Schultz, Braunschweig/DE , K. Baumann, Braunschweig/DE

03.42 p.m.
Automated Force-Field Refinement from Experimental Data for Compound Families

M. Oliveira, Zürich/CH , P. H. Hünenberger, Zurich/CH

03.54 p.m.
What do we Learn from Local Water “Happiness”?

J. B. Jasper, Dortmund/DE , Y. Alber, Dortmund/DE, S. Güssregen, Frankfurt/DE, H. Matter, Frankfurt/DE, S. M. Kast, Dortmund/DE

04.06 p.m.
Learning Continuous and Data-Driven Molecular Descriptors for Property Prediction and de novo Design

R. Winter, Berlin/DE , M. Floriane, Berlin/DE, A. Steffen, Berlin/DE, H. Briem, Berlin/DE, F. Noé, Berlin/DE, D. Clevert, Berlin/DE

04.20-04.50 p.m.
GENERAL MEETING of the GDCh division CIC

Lecture Hall E1 + E2

04.50 p.m.
POSTER SESSION (even no.) Lecture Hall E3 + Foyer
06.00 p.m.
POSTER SESSION (odd no.) Lecture Hall E3 + Foyer
07.10 p.m.
Get-together and Buffet Dinner Lecture Hall D1+D2+D3

08.30 p.m.

Lecture Hall C2

08.30 p.m.
Open Bar


Session Chair: Wolf-Dietrich Ihlenfeldt Lecture Hall E1 + E2

08.15 a.m.
Chemical Computing Group
MOEsaic: SAR Exploration with Matched Molecular Pairs
M. Kossner, Köln/DE
08.35 a.m.
Interacting with Big Data, Deploying Deep Neural Networks, and Querying Ontologies with KNIME Analytics Platform
D. Goldmann, Konstanz/DE, G. Landrum, Zürich/CH
08.55 a.m.
Short Break


Session Chair: Greg Landrum Lecture Hall E1 + E2

09.00 a.m.

Keynote Speaker

Taking Uncertainties Seriously: Molecular Design with Probabilistic Deep Learning

A. Lee, Cambridge/GB

09.40 a.m.
Artificial Intelligence for Predicting Molecular Electrostatic Potentials (ESPs): A Step Towards Developing ESP-guided Knowledge-based Scoring Functions

P. C. Rathi, Cambridge/GB , R. F Ludlow, Cambridge/GB, M. L. Verdonk, Cambridge/GB

10.05 a.m.
Graph-based de novo Molecular Design Using Deep Learning

R. Mercado, Gothenburg/SE

10.30 a.m.
Is Bigger Always Better? Comparing two Strategies for the Generation of Predictive Models Based on Different Computational Resources

P. Czodrowski, Dortmund/DE , W. G. Bolick, Darmstadt/DE, C. Chung Lam, Darmstadt/DE, F. Steinmetz, Darmstadt/DE, M. Baltruschat, Darmstadt/DE, F. Rippmann, Darmstadt/DE

10.55 a.m.
Coffee Break and Exhibition Lecture Hall E3 + Foyer


Session Chair: Frank Böckler Lecture Hall E1 + E2

11.30 a.m.

Keynote Speaker

Chemotion Repository: an Open Source Instrument to Open Access Data in Chemistry

N. Jung, Eggenstein-Leopoldshafen/DE , P. Tremouilhac, Eggenstein-Leopoldshafen/DE, Y. C. Huang, Eggenstein-Leopoldshafen/DE, A. C. T. Nguyen, Eggenstein-Leopoldshafen/DE, S. Bräse, Eggenstein-Leopoldshafen/DE

12.10 p.m.
Auto-Generating Chemical Databases Using the ChemDataExtractor Toolkit: Description and Successful Application to Data-Driven Materials Discovery

J. M. Cole, Cambridge/GB

12.35 p.m.
UDM - Enabling Exchange of Comprehensive Reaction Information

M. Fischer, Frankfurt/DE , F. van den Broek, Amsterdam/NL, G. Blanke, Essen/DE, J. Tomczak, Cambridge/GB

01.00 p.m.
Lunch Lecture Hall D1+D2+D3


Conference Chair: Andrea Volkamer
Session Chair: Alexander Tropsha
Lecture Hall E1 + E2

02.00 p.m.
Poster Award
Telegram Award
CIC-Award for Computational Chemistry


Session Chair: Alexander Tropsha Lecture Hall E1 + E2

02.40 p.m.

Keynote Speaker

Looking to the Future of Drug Discovery: Integrating Free Energy Calculations, Machine Learning, and Autonomous Discovery to Drive Molecular Design

J. D. Chodera, New York/US

03.20 p.m.
Towards Retrosynthetic Analysis - A Comparison of Datasets and their Performance for Neural Network based Policy Guided Tree Search

A. Thakkar, Gothenburg/SE , E. J. Bjerrum, Gothenburg/SE, J. L. Reymond, Bern/CH, O. Engkvist, Gothenburg/SE

03.45 p.m.
Enhancing Synthetic Accessibility in de Novo Drug Design by Reaction Class Recommendation

G. Ghiandoni, Sheffield/GB , B. Chen, Sheffield/GB, D. Hristozov, Abingdon/GB, M. J. Bodkin, Abingdon/GB, V. J. Gillet, Sheffield/GB


Conference Chair: Andrea Volkamer