17th German Conference on Cheminformatics and EuroSAMPL Satellite Workshop

May 8 -12, 2022 in Garmisch-Partenkirchen/Germany

Scientific Programme
GCC 2022 May 8 - 10, 2022
EuroSAMPL May 11 - 12, 2022

Registration opens

11.00 a.m - 01.30 p.m. Software Session (Pre-Conference Workshops)

Workshop Collaborative Drug Discovery
Demonstration of CDD Vault for Accelerating Drug Discovery
S. Tomasio, Cambridge/UK

Lecture Hall: Inzell

Workshop KNIME

Interactive and reproducible cheminformatics data analysis in KNIME Analytics Platform
D. Goldmann, Konstanz/DE

Lecture Hall: Starnberg

Workshop Schrödinger
Finding Hits in Large Chemical Spaces
D. Cappel, Mannheim/DE

Lecture Hall: Zirbelstube

Opening Remarks

Session Chair: S. Kast Lecture Hall: München-Garmisch

01.45 p.m.
Opening Remarks

Sunday Highlights - Drug Discovery and Design

Session Chair: O. Koch Lecture Hall: München-Garmisch

02.00 p.m.

Keynote Speaker I

Merging Deep Learning and Computational Biology in Protein Structure Prediction and Drug Discovery

J. Meiler, Leipzig/DE

02.40 p.m.
Simulated time splits: creating public bioactivity datasets which mimic the characteristics of drug discovery project data

G. A. Landrum, Zurich/CH , M. Beckers, Basel/CH, J. Lanini, Basel/CH, N. Schneider, Basel/CH, N. Stiefl, Basel/CH, S. Riniker, Zurich/CH

03.05 p.m.

Keynote Speaker II

Integration of Data Sciences towards More Efficient Molecular Design

N. Brooijmans, Boston/US

03.45 p.m.
Coffee Break and Exhibition

Vendor Talks

Lecture Hall: München-Garmisch

04.15 p.m.

Vendor Talk 1: Open Eye

Going large scale in 3D Ligand- and Structure-based Screening

G. Stahl, Cologne/DE , M. McGann, Boston/US

Hot Topics I

Session Chair: T. Clark Lecture Hall: München-Garmisch

04.30 p.m.

Keynote Speaker III

Universal Chemical Discovery & Synthesis Machines and Chemputation

L. Cronin, Glasgow/GB

05.10 p.m.
Deep learning models to predict reaction conditions

D. Wöhlert, Frankfurt (Main)/DE , T. Kaynak, Frankfurt am Main/DE, F. van den Broek, Amsterdam/NL, E. Gilbert, Philadelphia/US, M. Clark, Philadelphia/US

05.35 p.m.
Assigning the Absolute Configuration of Molecules without X-Ray: Automated Prediction of Circular Dichroism Spectra from Scratch

C. Riplinger, Cologne/DE , B. de Souza, Cologne/DE, F. Neese, Mülheim (Ruhr)/DE, M. E. Beck, Monheim/DE

06.00 p.m.
Dinner Hotel Restaurant
08.00 p.m.
CIC Anniversary Lecture, Wendy Warr Lecture Hall: München-Garmisch

Protein Modelling and Ligand Design

Session Chair: F. Böckler Lecture Hall: München-Garmisch

08.45 a.m.

Keynote Speaker IV

Elucidating the Dynamics of the 3D GPCRome

J. Selent, Barcelona/ES

09.25 a.m.
Solvation correlation effects in water molecule thermodynamics: It's a group thing

E. P. Barros, Zurich/CH , B. Ries, Zurich/CH, C. Champion, Zurich/CH, S. Rieder, Zurich/CH, S. Riniker, Zurich/CH

09.50 a.m.
De novo design of nuclear receptor ligands with artificial intelligence

D. Merk, Munich/DE

10.15 a.m.
Coffee Break and Exhibition

Vendor Talks

Lecture Hall: München-Garmisch

10.45 a.m.

Vendor Talk 2: Schrödinger

Automatically Generated Dataset of Halogen–Deshalogen Matched Molecular Pairs to Evaluate Performance of Relative Binding Free Energy Calculations

D. Cappel, Mannheim/DE

Research Telegrams I

Session Chair: W. Warr Lecture Hall: München-Garmisch

11.00 a.m.
Neural Fingerprints: Generating Domain-specific Molecular Fingerprints Using Neural Networks

J. Menke, Münster/DE , O. Koch, Münster/DE

11.12 a.m.
Conformational Transitions in the Catalytic Cycle of Cezanne-1

M. Ilter, Magdeburg/DE , E. Schulze-Niemand, Magdeburg/DE, M. Naumann, Magdeburg/DE, M. Stein, Magdeburg/DE

11.24 a.m.
LifeSoaks: Predicting solvent channels in protein crystals for soaking experiments

J. Pletzer-Zelgert, Hamburg/DE , C. Ehrt, Hamburg/DE, G. Klebe, Marburg/DE, M. Rarey, Hamburg/DE

11.36 a.m.
Improved classification of protein function by a localized 3D protein descriptor and deep learning

K. van der Weg, Jülich/DE , E. Merdivan, Munich/DE, M. Piraud, Munich/DE, H. Gohlke, Jülich/DE

11.50 a.m.
Conference picture
12.00 p.m.
Lunch & mentoring lunch Hotel Restaurant

Vendor Talks

Lecture Hall: München-Garmisch

01.30 p.m.

Vendor Talk 3: KNIME

Automatically deploy production workflows and propagate Python environments with KNIME

D. Goldmann, Konstanz/DE , A. Krebs, Konstanz/DE, N. Sas, Kontanz/DE

Research Telegrams II

Session Chair: W.-D. Ihlenfeldt Lecture Hall: München-Garmisch

01.45 p.m.
Synthesis-Aware Generation of Structural Analogs

U. Dolfus, Hamburg/DE , H. Briem, Berlin/DE, M. Rarey, Hamburg/DE

01.57 p.m.
Solvation free energies via local thermodynamics-based machine learning

C. Chodun, Dortmund/DE , Y. Alber, Dortmund/DE, J. Jasper, Dortmund/DE

02.09 p.m.
Development of potent FPR1 antagonists and partial agonists based on structural modelling and a detailed understanding of binding characteristics

S. Maskri, Münster/DE , D. Pajonczyk, Münster/DE, C. Raabe, Münster/DE, U. Rescher, Münster/DE, O. Koch, Münster/DE

02.25 p.m.
Short Break

Large-Scale Simulations

Session Chair: S. Riniker Lecture Hall: München-Garmisch

02.45 p.m.

Keynote Speaker V

Trajectory of a Prospering Field: Biomolecular Modeling in the Age of Technology

T. Schlick, New York/US , S. Portillo-Ledesma, New York/US

03.25 p.m.
The Alchemical Transfer Method for Absolute and Relative Binding Free Energy Estimation

E. Gallicchio, New York/US

03.50 p.m.
The activation of glycyl radical enzymes: New insights from multiscale modelling approaches

C. Jäger, Nottingham/GB , M. Hanževački, Nottingham/GB, A. Croft, Nottingham/GB

04.15 p.m.
Coffee Break and Exhibition


04.45 p.m.
Lecture Hall: München-Garmisch

Awardee Talk

Poster Sessions

05.30 p.m.
Lecture Hall: Neuschwanstein

17:30-18:30: Poster Session (even no.)
18:30-19:30: Poster Session (odd no.)

07.30 p.m.
Get-together & Buffet Dinner Hotel Restaurant
09.00 p.m.
Moonlight Session Lecture Hall: München-Garmisch
09.00 a.m.
Buses will leave from the Dorint Hotel to Garmisch-Partenkirchen main station
09.45 a.m.
The "Bayerische Zugspitzbahn" (cog railway) leaves the station at 09:45 a.m.
11.00 a.m.
Welcome Coffee at the Zugspitze (Sonnalpin glacier restaurant) Zugspitze
11.30 a.m.
Lunch Zugspitze

Award Session

Session Chair: S. Kast Zugspitze

12.30 p.m.
CIC-Award for Computational Chemistry, Telegram and Poster Awards
12.45 p.m.
Lecture Master Thesis Awardee
01.15 p.m.
Lecture PhD Thesis Awardee

Structure-based Drug Design

Session Chair: M. Rarey Zugspitze

01.45 p.m.

Keynote Speaker VI

MAP Platform Combines Cancer Genomics and Structural Simulations to Drive Discovery of Precision Cancer Therapies

A. Kohlmann, Cambridge/US , A. Balaeff, Cambridge/US, N. Ishiyama, Toronto/CA, A. Mentes, New York/US, A. Salomatov, New York/US, S. Thakur, Toronto/CA, D. Romashko, New York/US, M. O'Conner, New York/US, E. Buck, New York/US

02.25 p.m.
New Technology for the Acceleration of 3D Screening

H. Loeffer, Cambridge/GB , R. Mantell, Cambridge/GB, M. Mackey, Cambridge/GB, J. Schamberger, Wuppertal/DE, H. Briem, Wuppertal/DE

02.50 p.m.
Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space Sampling

M. Stein, Magdeburg/DE , E. Boz, Magdeburg/DE, G. Yalcin-Ozkat, Magdeburg/DE

03.15 p.m.
Coffee Break (Conference picture) Zugspitze

AI and Data Science

Session Chair: G. Landrum Zugspitze

03.45 p.m.

Keynote Speaker VII

Roles of Machine Learning in Atomic and Molecular Modeling

A. Roitberg, Gainesville, FL/US

04.25 p.m.
Large-Scale Evaluation of the Ensemble Variance as an Estimator of Prediction Uncertainty

T.-M. Dutschmann, Braunschweig/DE , K. Baumann, Braunschweig/DE

04.50 p.m.
NFDI4Chem - The National Research Data Infrastructure for Chemistry

C. Steinbeck, V. Nainala, Jena/DE , F. Bach, Karlsruhe/DE, S. Herres-Pawlis, Aachen/DE, N. Jung, Karlsruhe/DE, J. Liermann, Mainz/DE, S. Neumann, Halle/DE, M. Razum, Karlsruhe/DE, O. Koepler, Hannover/DE

05.15 p.m.
Coffee Break Zugspitze

Hot Topics II

Session Chair: G. Wolber Zugspitze

05.30 p.m.

Keynote Speaker VIII

In Silico Exploration of Cyclic Peptides – Conformations, Permeability, and Stereochemistry

S. Riniker, Zurich/CH

06.10 p.m.
The DECIMER (Deep lEarning for Chemical ImagE Recognition) project

K. Rajan, Jena/DE , H.-O. Brinkhaus , Jena/DE, A. Zielesny , Recklinghausen/DE, C. Steinbeck, Jena/DE

06.35 p.m.
Artificial intelligence-based compound design and property predictions - Teaching machines to score ligands

C. Grebner, Frankfurt am Main/DE , S. Sauer, Frankfurt am Main/DE, H. Matter, Frankfurt am Main/DE, G. Hessler, Frankfurt am Main/DE

07.00 p.m.
Glacier cable car to the summit (4 Min.) Zugspitze
08.00 p.m.
Dinner at the summit (Panorama 2962) Zugspitze

Closing Remarks

Session Chair: S. Kast Zugspitze

09.30 p.m.
Closing Remarks
10.00 p.m.
Descent from the Zugspitze

from 11:00
EuroSAMPL Satellite Workshop

Welcome Reception
Registration opens

Welcome and Update Session

Session Chair: S. Kast / D. Mobley Lecture Hall: München-Garmisch

02.00 p.m.
Opening Remarks
02.15 p.m.
An overview of recent SAMPL challenges, lessons learned, and new directions

D. L.  Mobley, Irvine/US

02.50 p.m.
SAMPL8 physical-chemical property prediction with COSMO-RS, beyond usual pKa LFER models

J. Warnau, Cologne/DE , M. Diedenhofen, Cologne/DE

03.15 p.m.
Reliability of the IEFPCM-MST Continuum Solvation Model in the SAMPL Blind Challenge

F. J. Luque, Barcelona/ES , A. Viayna, Barcelona/ES, C. Curutchet, Barcelona/ES, S. Pinheiro, San José/CR, W. J. Zamora, San José/CR

03.40 p.m.
Advocating for QM/MM Free Energies in the SAMPL8 Challenge

P. Hudson, New York/US , F. Aviat, Bethedsa/US, R. Meana-Pańeda, Bethesda/US, L. Warrensford, Tampa/US, C. Pollard, Tampa/US, S. Prasad, Bethesda/US, M. Jones, Bethesda/US, H. Woodcock, Tampa/US, B. Brooks, Bethesda/US

04.05 p.m.
Coffee Break and Exhibition

SAMPL Update Session

Session Chair: P. Czodrowski Lecture Hall: München-Garmisch

04.30 p.m.
Assessing sampling in solvation free energy calculations

O. Beckstein, Tempe/US , S. Fan, Tempe/US, B. I. Iorga, Gif-sur-Yvette/FR

05.05 p.m.
Application of the Alchemical Transfer Method to the SAMPL8 GDCC and SAMPL9 beta-CD Host-Guest Blinded Challenges

E Gallicchio, New York/US , Sheenam Khuttan, New York/US, Solmaz Azimi, New York/US, Joe Wu, New York/US

05.30 p.m.
Accelerating Drug Discovery through effective Collaborative Data Management Solutions

S. Tomasio, Cambridge/GB

05.55 p.m.
Short break
06.30 p.m.
Get-together & Buffet Dinner Hotel Restaurant

SAMPL Update Session

Session Chair: A. Göller Lecture Hall: München-Garmisch

08.45 a.m.
Expanding the scope of blind prediction challenges – from BENCh to EuroSAMPL within NFDI4Chem

R. A. Mata, Göttingen/DE , P. Czodrowski, Mainz/DE, S. Kast, Dortmund/DE

09.20 a.m.
Integral equation-based prediction of distribution coefficients within the SAMPL8 challenge

N. Tielker, Dortmund/DE , J. Gretz, Dortmund/DE, S. Güssregen, Frankfurt/DE, P. Czodrowski, Mainz/DE, S. Kast, Dortmund/DE

09.55 a.m.
Binding free energy calculations in the context of the SAMPL8 and SAMPL9 challenges

N. Hansen, Stuttgart/DE , D. Markthaler, Stuttgart/DE

10.20 a.m.
Conference Picture
10.25 a.m.
Coffee Break and Exhibition

Perspectives / Data Exchange

Session Chair: D. Mobley Lecture Hall: München-Garmisch

10.45 a.m.
IMI Melloddy: A new approach for privacy preserving federated learning

A. H. Göller, Wuppertal/DE , B. Beck, Biberach/DE

11.20 a.m.
CACHE - A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding

A. Hillisch, Wuppertal/DE

11.55 a.m.
The National Research Data Infrastructure (NFDI)

R. Ludwig, Rostock/DE

12.30 p.m.
Panel discussion

Closing Remarks SAMPL

Session Chair: S. Kast / D. Mobley Lecture Hall: München-Garmisch

01.30 p.m.
Closing Remarks SAMPL