GCC 2018, 14th German Conference on Chemoinformatics

November 11-13, 2018, Mainz/Germany

Scientific Programme

11.00 a.m.
Registration opens

Software Sessions (Pre Conference Workshops)

Lecture Hall D1

12.00 p.m.
KNIME Analytics Platform – Interactive Data Analysis and Machine Learning

G. Landrum, Zürich/CH , D. Goldmann, Berlin/DE, T. Meinl, Zürich/CH

Lecture Hall D2

12.00 p.m.
Maximizing the Impact of Computational Modelling on Drug Design

D. Cappel, Mannheim/DE

Lecture Hall D3

12.00 p.m.
Orion: A Cloud Environment for Computer-Aided Drug Design

G. Stahl, Köln/DE

01.00 p.m.
Welcome Coffee

01.45 p.m. Opening Remarks

Conference Chair: Stefan M. Kast Lecture Hall E1+E2

Sunday Highlights

Session Chair: Matthias Rarey Lecture Hall E1+E2

02.00 p.m.

Keynote Speaker

Cheminformatic Applications in Pharmaceutical Research

G. Cruciani, Perugia/IT

02.40 p.m.

Keynote Speaker

Representation of  Medicinal Substances in the HL7 SPL Exchange Standard: Challenges and Progress

Y. V. Borodina, Silver Spring/US

03.20 p.m.
A New Area: Cognitive Chemometrics

T. Gressling, München/DE , B. K. Künnen, München/DE

03.45 p.m.
Coffee Break and Exhibition Foyer

Chemoinformatics and Drug Discovery I

Session Chair: Frank Böckler Lecture Hall E1+E2

04.15 p.m.

Keynote Speaker

The Analysis-Knowledge-Action Principle in Drug Discovery: A Focus on Quality

J. M. Jansen, Emeryville/US , G. De Pascale, Emeryville/US, Y. Lu, Emeryville/US, E. Martin, Emeryville/US, V. Polyakov, Emeryville/US, F. Ruggiu, Emeryville/US

04.55 p.m.
The Impact of Stereochemistry on Sharing Chemical Structures

K. Nedwed, Graz/AT , G. Banik, Philadelphia/US, K. Kunitsky, Philadelphia/US, M. D'Souza, Philadelphia/US, T. Abshear, Philadelphia/US

05.30 p.m.
Poster Session (even no.) Foyer
06.30 p.m.
Poster Session (odd no.) Foyer
07.30 p.m.
Get Together & Buffet Dinner
09.00 p.m.
Moonlight Session

Vendor Talks - Software Updates

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

08.15 a.m.

Vendor Talk Dotmatics

New Developments in Dotmatics Cheminformatics Solutions

R. Brown, Bishops Stortford/GB

08.35 a.m.

Vendor Talk KNIME

Interactive and Reproducible Analysis of Chemical Data with KNIME

D. Goldmann, Konstanz/DE

Protein Modelling and Molecular Modelling I

Session Chair: Barbara Zdrazil Lecture Hall E1+E2

09.00 a.m.

Keynote Speaker

Ultra-Large Library Docking to Discover New Chemotypes Conferring New Biology

B. Shoichet, San Francisco/US

09.40 a.m.
Characterization of Hydration Sites in Protein-Ligand Complexes for Application in Structure-Based Design

H. Matter, Frankfurt/DE , S. Guessregen, Frankfurt/DE, S. M. Kast, Dortmund/DE

10.05 a.m.
Truly Target-Focused Pharmacophore Modeling: A Novel Tool for Mapping Intermolecular Surfaces

A. Volkamer, Berlin/DE , P. Dhakal, Berlin/DE, D. Sydow, Berlin/DE, J. Mortier, Berlin/DE

10.30 a.m.
Coffee Break and Exhibition Foyer

Research Telegrams I

Session Chair: Greg Landrum Lecture Hall E1+E2

11.00 a.m.
The Shape of Things to Come? Fractal Dimensionality and its Applications in Deep-Learning-Driven Ligand-Receptor Interaction Prediction

R. Byrne, Zürich/CH , L. Friedrich, Zürich/CH, G. Schneider, Zürich/CH

11.12 a.m.
Interactive Visual Analysis of HTS Screening Data – A Machine-Learning Assisted Approach

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

11.24 a.m.
Variable Automated Synthesis Approach for the Rapid Generation of a Screening Library

B. J. H. Huisman, Zürich/CH , G. Schneider, Zürich/CH

11.36 a.m.
Synergistic Applications of In-Silico Modelling, Microscale Thermophoresis, and NMR for Characterizing Protein-Excipient Interaction Hotspots

S. Indrakumar, Copenhagen/DK , M. Zalar, Manchester/GB, N. Tschammer, Munich/DE, P. Harris, Copenhagen/DK, A. Nørgaard, Copenhagen/DK, W. Streicher, Copenhagen/DK, A. Golovanov, Manchester/GB, G. H. J. Peters, Copenhagen/DK

11.48 a.m.
A Structure-Based Approach to Improve the Stability of Therapeutic Proteins

A. Tosstorff, Munich/DE , G. H. J. Peters, Copenhagen/DK, P. Harris, Copenhagen/DK, G. Winter, Munich/DE

12.00 p.m.
Conference Photo
12.15 p.m.
Lunch

Protein Modelling and Molecular Modelling II

Session Chair: Frank Oellien Lecture Hall E1+E2

01.30 p.m.

Keynote Speaker

Using Free Energy Perturbation Calculations to Predict Relative Binding Affinities in Drug Design

Z. Cournia, Athens/GR

02.10 p.m.
Robust Assignment of the Absolute Configuration of Flexible Molecules Using Vibrational Circular Dichroism

S. Riniker, Zurich/CH

Research Telegrams II

Lecture Hall E1+E2

02.35 p.m.
Free Energy Derivatives based on Integral Equation Theory: Application to Complex Formation Thermodynamics

Y. Alber, Dortmund/DE , F. Mrugalla, Dortmund/DE, S. M. Kast, Dortmund/DE

02.47 p.m.
The Applicability of Chemical Ontologies to Increase the Understanding of Metabolomics Data

D. N. Slenter, Maastricht/NL , E. L. Willighagen, Maastricht/NL, C. T. Evelo, Maastricht/NL

02.59 p.m.
Application of COMparative BINding Energy (COMBINE) Analysis to Prediction of Drug-Target Binding Kinetics

G. K. Ganotra, Heidelberg/DE , D. B. Kokh, Heidelberg/DE, R. C. Wade, Heidelberg/DE

03.11 p.m.
PyRod - Tracing Water Molecules in Molecular Dynamics Simulations

D. Schaller, Berlin/DE , G. Wolber, Berlin/DE

03.23 p.m.
Upsampling of Molecules to Create Datasets Large Enough for Deep Learning in Toxicity Prediction

J. Hemmerich, Vienna/AT , E. Asilar, Vienna/AT, G. F. Ecker, Vienna/AT

03.35 p.m.
Coffee Break and Exhibition Foyer

04.00 p.m.
Gmelin-Beilstein-Denkmünze - Award

Session Chairs: Stefan M. Kast, Wolfgang Gerhartz Lecture Hall E1+E2

Awardee: Prof. Dr. René Deplanque, Lübeck
Laudation: Dr. Wolfgang Gerhartz, Zwingenberg
Laureate Lecture: Future of Artificial Intelligence

Simulations

Session Chair: Karl-Heinz Baringhaus Lecture Hall E1+E2

04.30 p.m.

Keynote Speaker

Toward Improved Accuracy in Computer-Aided Drug Design

M. K. Gilson, La Jolla/US

05.10 p.m.
Drug-Membrane Permeabilities across Chemical Space

T. Bereau, Mainz/DE , R. Menichetti, Mainz/DE, K. H. Kanekal, Mainz/DE

05.35 p.m.
Computational Approaches to Identify Potential Inhibitors of Ebolavirus Protein VP24

M. Pappalardo, Barcelona/ES , M. N. Wass, Canterbury/GB, X. Barril, Barcelona/ES

Social Event & Dinner

06.15 p.m. Departure to Mainz City
06.45 p.m. Guided tour of the Gutenberg Museum
08.00 p.m. Dinner Restaurant Heilig Geist
10.00 p.m. Departure back to hotel

Vendor Talks - Software Updates

Session Chair: Wolf-Dietrich Ihlenfeldt

08.15 a.m.

Vendor Talk ADDITIVE

ChemDraw / ChemOffice 18.0 – beyond chemical drawing

P. S. Kuhn, Rodgau/DE

08.35 a.m.

Vendor Talk OpenEye

Conformational Analysis and Visualisation of Macrocycles in Solution and the Solid-State

G. Stahl, Köln/DE

Chemoinformatics and Drug Discovery Session II

Session Chair: Wendy Warr Lecture Hall E1+E2

09.00 a.m.

Keynote Speaker

Computational Methods to Design the Safest Sleep Medicines 

G. McGaughey, Boston/US

09.40 a.m.
SMARTS Analytics

M. Rarey, Hamburg/DE , R. Schmidt, Hamburg/DE, E. S. R. Ehmki, Hamburg/DE

10.05 a.m.
Harnessing Easily Accessible Chemical Space for Ligand Discovery

P. Kolb, Marburg/DE , F. Chevillard, Marburg/DE, W. Diederich, Marburg/DE, H. Rimmer, Marburg/DE, S. Stotani, Dortmund/DE, A. Karawajczyk, Dortmund/DE, D. Tzalis, Dortmund/DE, E. Pardon, Brussels/BE, J. Steyaert, Brussels/BE

10.30 a.m.
Coffee Break and Exhibition Foyer

Cheminformation and Big Data

Session Chair: Josef Scheiber Lecture Hall E1+E2

11.00 a.m.

Keynote Speaker

Optimising Molecular Design

N. Brown, London/GB

11.40 a.m.
Exploring the GDB Chemical Space with Generative Models Based on Deep Recurrent Neural Networks

J. Arús-Pous, Göteborg/SE , T. Blaschke, Göteborg/SE, C. Tyrchan, Göteborg/SE, T. Kogej, Göteborg/SE, J. L. Reymond, Bern/CH, O. Engkvist, Göteborg/SE, H. Chen, Göteborg/SE

12.05 p.m.
Interoperable and Scalable Metabolomics Data Analysis with Microservices

C. Steinbeck, Jena/DE , P. Emami Khoonsari, Uppsala/SE, K. Kultima, Uppsala/SE, O. Spjuth, Uppsala/SE, P. Moreno, Hinxton/SE

12.30 p.m.
Lunch

Award Session

Conference Chair: Stefan M. Kast
Session Chair: Alexander Tropsha
Lecture Hall E1+E2

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

Hot Topics and New Developments

Session Chair: Alexander Tropsha Lecture Hall E1+E2

02.45 p.m.

Keynote Speaker

Low-cost Quantum Chemistry for Complex Chemical Systems

S. Grimme, Bonn/DE

03.25 p.m.
Nonadditivity Analysis: Finding Complex Key SAR Features

C. Kramer, Basel/CH , F. Hoffmann-La Roche, Basel/CH

03.50 p.m.
Deep Learning (at AstraZeneca): Towards Augmented Design and Automated Design Cycles

C. Tyrchan, Mölndal/SE , T. Kogej, Mölndal/SE, H. Chen, Mölndal/SE, O. Engkvist, Mölndal/SE, C. Green, Cambridge/GB

04.15 p.m. Closing Remarks

Conference Chair: Stefan M. Kast