Gerhard Ecker - Dissemin

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All papers authored by Gerhard Ecker

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2022 Suzanne Ackloo

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, Rima Al-Awar, Rommie E. Amaro

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, Cheryl H. Arrowsmith, Hatylas Azevedo, Robert A. Batey

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, Yoshua Bengio

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, Ulrich A. K. Betz

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, Cristian G. Bologa

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, John D. Chodera

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, Wendy D. Cornell

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, Gerhard F. Ecker

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, Kristina Edfeldt

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, Aled M. Edwards

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and 26 other authors

CACHE (Critical Assessment of Computational Hit-finding Experiments): A public–private partnership benchmarking initiative to enable the development of computational methods for hit-finding

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2020 Jennifer Hemmerich

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, Gerhard F. Ecker

ORCID

In silico toxicology: From structure-activity relationships towards deep learning and adverse outcome pathways

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Jennifer Hemmerich

ORCID

ORCID

, Gerhard F. Ecker

ORCID

COVER: conformational oversampling as data augmentation for molecules

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Enrico Girardi

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, Adrián César-Razquin, Konstantinos Papakostas, Sabrina Lindinger, Justyna Konecka, Jennifer Hemmerich

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, Stefanie Kickinger, Felix Kartnig, Bettina Gürtl, Kristaps Klavins

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, Vitaly Sedlyarov

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, Alvaro Ingles-Prieto, Giuseppe Fiume, Anna Ringler, Anna Koren

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and 6 other authors

A widespread role for SLC transmembrane transporters in resistance to cytotoxic drugs

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Ece Asilar

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, Jennifer Hemmerich

ORCID

, Gerhard F. Ecker

ORCID

Image Based Liver Toxicity Prediction

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Doris A. Schuetz, Lars Richter, Riccardo Martini

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, Gerhard F. Ecker

ORCID

A structure–kinetic relationship study using matched molecular pair analysis

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2019 Jennifer Hemmerich

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ORCID

, Gerhard F. Ecker

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Conformational Oversampling as Data Augmentation for Molecules

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2018 Doris A. Schuetz, Mattia Bernetti, Martina Bertazzo, Djordje Musil, Hans-Michael Eggenweiler, Maurizio Recanatini, Matteo Masetti

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, Gerhard F. Ecker

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, Andrea Cavalli

ORCID

Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics

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Sankalp Jain

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, Melanie Grandits, Gerhard F. Ecker

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Interspecies comparison of putative ligand binding sites of human, rat and mouse P-glycoprotein

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Doris A. Schuetz, Thomas Seidel

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, Riccardo Martini

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, Markus Körbel, Gerhard F. Ecker

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, Thierry Langer

GRAIL: GRids of phArmacophore Interaction fieLds

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Doris A. Schuetz, Lars Richter

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, Marta Amaral, Melanie Grandits, Ulrich Grädler, Djordje Musil, Hans-Peter Buchstaller, Hans-Michael Eggenweiler, Matthias Frech, Gerhard F. Ecker

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Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors

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Mette Ishoey, Someth Chorn, Natesh Singh, Martin G. Jaeger

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, Matthias Brand, Joshiawa Paulk, Sophie Bauer, Michael A. Erb, Katja Parapatics, André C. Müller, Keiryn L. Bennett, Gerhard F. Ecker

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, James E. Bradner, Georg E. Winter

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Translation Termination Factor GSPT1 Is a Phenotypically Relevant Off-Target of Heterobifunctional Phthalimide Degraders

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2017 Doris A. Schuetz, Wilhelmus Egbertus Arnout de Witte, Yin Cheong Wong

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, Bernhard Knasmueller

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, Daria B. Kokh, S. Kashif Sadiq, Reggie Bosma, Indira Nederpelt, Laura H. Heitman, Elena Segala, Marta Amaral, Dong Guo, Dorothee Andres, Victoria Georgi and 12 other authors

Kinetics for Drug Discovery: an industry-driven effort to target drug residence time

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2015 Lars Richter

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, Gerhard F. Ecker

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Medicinal chemistry in the era of big data

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