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
Keynote Speaker I
Merging Deep Learning and Computational Biology in Protein Structure Prediction and Drug DiscoveryJ. Meiler, Leipzig/DE
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
Keynote Speaker II
Integration of Data Sciences towards More Efficient Molecular DesignN. Brooijmans, Boston/US
Vendor Talk 1: Open Eye
Going large scale in 3D Ligand- and Structure-based ScreeningG. Stahl, Cologne/DE , M. McGann, Boston/US
Keynote Speaker III
Universal Chemical Discovery & Synthesis Machines and ChemputationL. Cronin, Glasgow/GB
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
C. Riplinger, Cologne/DE , B. de Souza, Cologne/DE, F. Neese, Mülheim (Ruhr)/DE, M. E. Beck, Monheim/DE
Keynote Speaker IV
Elucidating the Dynamics of the 3D GPCRomeJ. Selent, Barcelona/ES
E. P. Barros, Zurich/CH , B. Ries, Zurich/CH, C. Champion, Zurich/CH, S. Rieder, Zurich/CH, S. Riniker, Zurich/CH
D. Merk, Munich/DE
Vendor Talk 2: Schrödinger
Automatically Generated Dataset of Halogen–Deshalogen Matched Molecular Pairs to Evaluate Performance of Relative Binding Free Energy CalculationsD. Cappel, Mannheim/DE
J. Menke, Münster/DE , O. Koch, Münster/DE
M. Ilter, Magdeburg/DE , E. Schulze-Niemand, Magdeburg/DE, M. Naumann, Magdeburg/DE, M. Stein, Magdeburg/DE
J. Pletzer-Zelgert, Hamburg/DE , C. Ehrt, Hamburg/DE, G. Klebe, Marburg/DE, M. Rarey, Hamburg/DE
K. van der Weg, Jülich/DE , E. Merdivan, Munich/DE, M. Piraud, Munich/DE, H. Gohlke, Jülich/DE
Vendor Talk 3: KNIME
Automatically deploy production workflows and propagate Python environments with KNIMED. Goldmann, Konstanz/DE , A. Krebs, Konstanz/DE, N. Sas, Kontanz/DE
U. Dolfus, Hamburg/DE , H. Briem, Berlin/DE, M. Rarey, Hamburg/DE
C. Chodun, Dortmund/DE , Y. Alber, Dortmund/DE, J. Jasper, Dortmund/DE
S. Maskri, Münster/DE , D. Pajonczyk, Münster/DE, C. Raabe, Münster/DE, U. Rescher, Münster/DE, O. Koch, Münster/DE
Keynote Speaker V
Trajectory of a Prospering Field: Biomolecular Modeling in the Age of TechnologyT. Schlick, New York/US , S. Portillo-Ledesma, New York/US
E. Gallicchio, New York/US
C. Jäger, Nottingham/GB , M. Hanževački, Nottingham/GB, A. Croft, Nottingham/GB
Introduction
Laudatio
Awardee Talk
17:30-18:30: Poster Session (even no.)
18:30-19:30: Poster Session (odd no.)
Keynote Speaker VI
MAP Platform Combines Cancer Genomics and Structural Simulations to Drive Discovery of Precision Cancer TherapiesA. 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
H. Loeffer, Cambridge/GB , R. Mantell, Cambridge/GB, M. Mackey, Cambridge/GB, J. Schamberger, Wuppertal/DE, H. Briem, Wuppertal/DE
M. Stein, Magdeburg/DE , E. Boz, Magdeburg/DE, G. Yalcin-Ozkat, Magdeburg/DE
Keynote Speaker VII
Roles of Machine Learning in Atomic and Molecular ModelingA. Roitberg, Gainesville, FL/US
T.-M. Dutschmann, Braunschweig/DE , K. Baumann, Braunschweig/DE
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
Keynote Speaker VIII
In Silico Exploration of Cyclic Peptides – Conformations, Permeability, and StereochemistryS. Riniker, Zurich/CH
K. Rajan, Jena/DE , H.-O. Brinkhaus , Jena/DE, A. Zielesny , Recklinghausen/DE, C. Steinbeck, Jena/DE
C. Grebner, Frankfurt am Main/DE , S. Sauer, Frankfurt am Main/DE, H. Matter, Frankfurt am Main/DE, G. Hessler, Frankfurt am Main/DE
Welcome Reception
Registration opens
D. L. Mobley, Irvine/US
J. Warnau, Cologne/DE , M. Diedenhofen, Cologne/DE
F. J. Luque, Barcelona/ES , A. Viayna, Barcelona/ES, C. Curutchet, Barcelona/ES, S. Pinheiro, San José/CR, W. J. Zamora, San José/CR
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
O. Beckstein, Tempe/US , S. Fan, Tempe/US, B. I. Iorga, Gif-sur-Yvette/FR
E Gallicchio, New York/US , Sheenam Khuttan, New York/US, Solmaz Azimi, New York/US, Joe Wu, New York/US
S. Tomasio, Cambridge/GB
R. A. Mata, Göttingen/DE , P. Czodrowski, Mainz/DE, S. Kast, Dortmund/DE
N. Tielker, Dortmund/DE , J. Gretz, Dortmund/DE, S. Güssregen, Frankfurt/DE, P. Czodrowski, Mainz/DE, S. Kast, Dortmund/DE
N. Hansen, Stuttgart/DE , D. Markthaler, Stuttgart/DE
A. H. Göller, Wuppertal/DE , B. Beck, Biberach/DE
A. Hillisch, Wuppertal/DE
R. Ludwig, Rostock/DE
Special conditions of the Deutsche Bahn