GCC 2017 - 13th German Conference on Chemoinformatics

November 5-7, 2017, Mainz/Germany

Congress Programme

11.00 a.m.
Registration opens Room E3 + Foyer

Software Sessions (Pre Conference Workshops)


12.00 - 01.30 p.m.

WS 1: Room E4
Cresset: "New Insights for Structure-based Drug Design Using Flare"

WS 2: Room: D2+D3
KNIME: "KNIME Analytics Platform - Bringing Science to your Data"

WS 3: Room D1
Schrödinger: "Communicating your Research Results with PyMOL"

Opening Remarks

01.45 p.m.
Room E1 + E2

Chemoinformatics and Drug Discovery I

Session Chair: Andrea Volkamer Room E1 + E2

02.00 p.m.

Keynote Speaker

Revealing the hidden structure(s) of molecule data sets

N. Schneider, Basel/CH, N. Fechner, Basel/CH, G. A. Landrum, Basel/CH, N. Stiefl, Basel/CH

02.40 p.m.
Molecular Shape Comparison Using Spectral Geometry

V. Gillet, Sheffield/GB

03.05 p.m.
On the Journey Towards a New Assay Data Analysis Landscape

J. Degen, Basel/CH

03.30 p.m.
Coffee Break and Exhibition Room E3 + Foyer

Sunday Highlights

Session Chair: Oliver Koch Room E1 + E2

04.00 p.m.

Keynote Speaker

Some new Uses for old Force Fields

D. Case, Piscataway/US

04.40 p.m.
The chemical Universe Database and its Use for Drug Discovery

J.-L. Reymond, Bern/CH

05.05 p.m.
Cryptographic Protocols for Data Sharing in Chemo- and Bioinformatics

K. Hamacher, Darmstadt/DE

Social Event & Dinner

06.00-06.30 p.m. Transfer from the Atrium Hotel Mainz to Eberbach Abbey
06.45-07.45 p.m. Guided tour through the Abbey
08.00-10.00 p.m. Conference Dinner
10.00-10.30 p.m. Transfer back to the Hotel

Software Updates

Session Chair: tba Room E1 + E2

08.30 a.m.
until 09.10 a.m.

Protein Modelling and Molecular Modelling

Session Cair: Stefan Kast Room E1 + E2

09.30 a.m.

Keynote Speaker

Quantum Chemistry: Status and Perspectives

W. Thiel, Mülheim an der Ruhr/DE

10.10 a.m.
Differential Action of Agonists, Antagonists, and inverse Agonists of the β2 Adrenoreceptor deduced from Network Rigidity

H. Gohlke, Düsseldorf/DE, C. Pfleger, Düsseldorf/DE

10.35 a.m.
Bridging Time Scales with Variationally Enhanced Sampling

O. Valsson, Mainz/DE

11.00 a.m.
Coffee Break and Exhibition Room E3 + Foyer

Research Telegrams I

Session Chair: Mirko Buchholz Room E1 + E2

11.30 a.m.
Density-weighted active Learning of antimicrobial Peptide Activity

A. T. Müller, Zürich/CH, G. Gabernet, Zürich/CH, J. A. Hiss, Zürich/CH, G. Posselt, Salzburg/AT, S. Wessler, Salzburg/AT, G. Schneider, Zürich/CH

11.42 a.m.
Over-optimism in Predictive Modelling in Chemoinformatics

W. Klingspohn, Braunschweig/DE, K. Baumann, Braunschweig/DE

11.54 a.m.
Predicting Water Networks and relative Ligand Binding free Energies in Proteins using Grand Canonical Monte Carlo Methods

H. Bruce Macdonald, Southampton/GB, C. Cave-Ayland, Southampton/GB, J. Essex, Southampton/GB

12.06 p.m.
Binding Site Comparison - A Useful Method to Identify Novel Trypanothione Synthetase Inhibitors?

C. Ehrt, Dortmund/DE

12.18 p.m.
FAME II: Simple and Effective Machine Learning Model of Cytochrome P450 Regioselectivity

M. Šícho, Prague/CZ, C. de Bruyn Kops, Hamburg/DE, C. Stork, Hamburg/DE, D. Svozil, Prague/CZ, J. Kirchmair, Hamburg/DE

12.30 p.m.
Lunch Room C1 + C2

Cheminformation and Big Data

Session Chair: Achim Zielesny Room E1 + E2

01.45 p.m.

Keynote Speaker

Barriers to accurate machine interpretation of chemical (structure) content

E. Bolton, Bethesda/US

02.25 p.m.
Analysis of Existing and New Tautomeric Transforms in the Context of InChI V2

M. Nicklaus, Frederick/US, D. Dhaked, Frederick/US, H. Patel, Frederick/US, W.-D. Ihlenfeldt, Königstein/DE

02.50 p.m.
Building a Model Organism Metabolome Database

C. Steinbeck, Jena/DE

03.15 p.m.
Conference Photo Call
03.30 p.m.
Coffee Break and Exhibition Room E3 + Foyer

Research Telegrams II

Session Chair: Thomas Engel Room E1 + E2

04.00 p.m.
Structural Basis for the Recognition of the Proline-Rich Sequences by FBP-21 Tandem-WW Domains

S. Aleksic, Berlin/DE, M. Bertazzon, Berlin/DE, C. Freund, Berlin/DE, B. G. Keller, Berlin/DE

04.12 p.m.
Prediction of pH-dependent Tautomeric and Conformational Equilibria in aqueous Solution

L. Eberlein, Dortmund/DE, J. Heil, Dortmund/DE, W. Hiller, Dortmund/DE, P. Schummel, Dortmund/DE, R. Winter, Dortmund/DE, S. M. Kast, Dortmund/DE

04.24 p.m.
The First Proteochemometric Model for the Bromodomain Family: Insights into Selectivity

K. Giblin, Cambridge/GB, S. Hughes, Cambridge/GB, R. Sheppard, Cambridge/GB, H. Boyd, Gothenburg/SE, T. Hayhow, Cambridge/GB, A. Bender, Cambridge/GB

04.36 p.m.
METALizer – A new Tool for the Analysis of Metalloproteins in the ProteinsPlus Server

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

04.48 p.m.
De Novo Structure Design Using Deep Autoencoder

T. Blaschke, Mölndal/SE, M. Olivecrona, Mölndal/SE, O. Engkvist, Mölndal/SE, H. Chen, Mölndal/SE, J. Bajorath, Bonn/DE

05.00 p.m.
General Meeting of the GDCh division CIC Room E1 + E2
05.15 p.m.
Poster Session (even No.) Room E3 + Foyer
06.15 p.m.
Poster Session (odd No.) Room E3 + Foyer
07.15 p.m.
Dinner Room D1+D2+D3
08.30 p.m.
Moonlight Session Room E4

Software Updates

Session Chair: Stefan Güssregen Room E1 + E2

08.10 a.m.
until 09.00 a.m.

Dotmatics – Jameed Hussain
"Advanced searching and enumeration"

Schrödinger – Stephan Ehrlich
“AutoTS: An Automated Transition State Search Tool”

Chemoinformatics and Drug Discovery Session II

Session Chair: Stefan Güssregen Room E1 + E2

09.00 a.m.

Keynote Speaker

Biosignature-Based Drug Design: A new drug design paradigm

J. K. Wegner, Beerse Turnhout/BE

09.40 a.m.
Toxicity Prediction for Pharmaceutical Safety using Wide and Deep Neural Nets

J. Wenzel, Frankfurt am Main/DE, F. Schmidt, Frankfurt am Main/DE

10.05 a.m.
Learning Medicinal Chemistry ADMET Rules from Cross-company Matched Molecular Pairs Analysis

E. Griffen, Macclesfield/GB, J. Crawford, San Francisco/US, S. Montague, Macclesfield/GB, J. Blaney, San Francisco/US, A. Leach, Macclesfield/GB, A. Dossetter, Macclesfield/GB, C. Kramer, Basel/CH, J. Hert, Basel/CH, T. Schindler, Basel/CH, M. Stahl, Basel/CH, A. Ting, Cambridge/GB, G. Robb, Cambridge/GB, H. Zheng, San Francisco/US

10.30 a.m.
Coffee Break and Exhibition Room E3 + Foyer

Protein Modelling and Molecular Modelling II

Room E1 + E2

11.00 a.m.

Keynote Speaker

Accounting for flexibility - Markov State Models of molecular Dynamics

B. G. Keller, Berlin/DE

11.40 a.m.
Exploration of Binding Mechanisms and Protein Dynamics Using Monte Carlo Based Molecular Sampling and X-ray Structure Information

C. Grebner, Mölndal/SE, C. Tyrchan, Mölndal/SE, J. Ulander, Mölndal/SE, K. Edman, Mölndal/SE, V. Guallar, Barcelona/ES, A. Hogner, Mölndal/SE

12.05 p.m.
Characterizing Pockets on Protein Surfaces

V. Helms, Saarbrücken/DE, A. Rahmad, Saarbrücken/DE, Y. Zhao, Saarbrücken/DE, J. Degac, Saarbrücken/DE

12.30 p.m.
Toward Closing the Gap Between NMR Relaxation and Molecular Dynamics Simulations of Methyl Dynamics in Proteins

L. Schäfer, Bochum/DE, F. Hoffmann, Bochum/DE, M. Xue, Aarhus/DK, F. A. A. Mulder, Aarhus/DK

01.00 p.m.
Lunch Room D1+D2+D3

Award Session

Sesion Chair: Stefan Kast & Conference Chair Room E1 + E2

02.00 p.m.
CIC-Award for Computational Chemistry
Master Thesis Award 2017
Poster Award

Hot Topics and New Developments

Session Chair: Wolf-D. Ihlenfeldt Room E1 + E2

02.45 p.m.

Keynote Speaker

Let you inspire by millions of documents - Usage ofcognitive systems in R&D - IBM Watson Chemical Corpus

F. Kertscher, Walldorf/DE

03.25 p.m.
A new Approach to Laboratory 4.0: The cognitive laboratory System

T. Gressling, München/DE, A. Madl, Berlin/DE

03.50 p.m.
Graph Convolutional Neural Networks for Modelling Diverse Chemical Data

R. Lewis, Cambridge/GB, A. Bender, Cambridge/GB

Closing Remarks and Networking Apéro

04.15 p.m.
Room E1 + E2