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Theoretical and Computational Chemistry

Working Paper

Identification of Novel Smyd1 Inhibitors for Cardiovascular Disease Treatment through Molecular Modelling

Yonghui Chen, David Schaller, Janine Berkholz, Andrea Volkamer

Version 1 posted 01 March 2024

152

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Biological and Medicinal Chemistry

Working Paper

Guided docking as a data generation approach facilitates structure-based machine learning on kinases

Michael Backenköhler, Joschka Groß, Verena Wolf, Andrea Volkamer

Version 2 posted 12 April 2024

537

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Theoretical and Computational Chemistry

Working Paper

DockM8: An All-in-One Open-Source Platform for Consensus Virtual Screening in Drug Design

Antoine Lacour, Hamza Ibrahim, Andrea Volkamer, Anna K. H. Hirsch

Version 1 posted 23 July 2024

399

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Earth, Space, and Environmental Chemistry

Working Paper

Observed in-plume gaseous elemental mercury depletion suggests significant mercury scavenging by volcanic aerosols

Alkuin Koenig, Olivier Magand, Clemence Rose, Andrea Di Muro, Yuzo Miyazaki, Aurelie Colomb, Matti Rissanen, Christopher Lee, Theodore Koenig, Rainer Volkamer, Jerome Brioude, Bert Verreyken, Tjarda Roberts, Brock Edwards, Karine Sellegri, Santiago Arellano, Philippe Kowalski, Alessandro Aiuppa, Jeroen Sonke, Aurélien Dommergue

Version 1 posted 04 May 2023

228

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Theoretical and Computational Chemistry

Working Paper

TeachOpenCADD goes Deep Learning: Open-source Teaching Platform Exploring Molecular DL Applications

Michael Backenköhler, Paula Linh Kramer, Joschka Groß, Gerrit Großmann, Roman Joeres, Azat Tagirdzhanov, Dominique Sydow, Hamza Ibrahim, Floriane Odje, Verena Wolf, Andrea Volkamer

Version 1 posted 29 May 2023

742

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2

Citations

Theoretical and Computational Chemistry

Working Paper

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

Suzanne Ackloo, Rima Al-awar, Rommie E. Amaro, Cheryl H. Arrowsmith, Hatylas Azevedo, Robert A. Batey, Yoshua Bengio, Ulrich A.K. Betz, Cristian G. Bologa, John D. Chodera, Wendy D. Cornell, Ian Dunham, Gerhard F. Ecker, Kristina Edfeldt, Aled M. Edwards, Michael K. Gilson, Claudia R. Gordijo, Gerhard Hessler, Alexander Hillisch, Anders Hogner, John J. Irwin, Johanna M. Jansen, Daniel Kuhn, Andrew R. Leach, Alpha A. Lee, Uta Lessel, John Moult, Ingo Muegge, Tudor I. Oprea, Benjamin G. Perry, Patrick Riley, Kumar Singh Saikatendu, Vijayaratnam Santhakumar, Matthieu Schapira, Cora Scholten, Matthew H. Todd, Masoud Vedadi, Andrea Volkamer, Timothy M. Willson

Version 1 posted 22 October 2021

2,272

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Theoretical and Computational Chemistry

Working Paper

KiSSim: Predicting off-targets from structural similarities in the kinome

Dominique Sydow, Eva Aßmann, Albert J. Kooistra, Friedrich Rippmann, Andrea Volkamer

Version 1 posted 16 December 2021

478

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Theoretical and Computational Chemistry

Working Paper

KinFragLib: Exploring the Kinase Inhibitor Space Using Subpocket-Focused Fragmentation and Recombination

Dominique Sydow, Paula Schmiel, Jérémie Mortier, Andrea Volkamer

Version 1 posted 24 July 2020

937

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Theoretical and Computational Chemistry

Working Paper

TeachOpenCADD 2021: Open Source and FAIR Python Pipelines to Assist in Structural Bioinformatics and Cheminformatics Research

Dominique Sydow, Jaime Rodríguez-Guerra, Talia B. Kimber, David Schaller, Corey J. Taylor, Yonghui Chen, Mareike Leja, Sakshi Misra, Michele Wichmann, Armin Ariamajd, Andrea Volkamer

Version 1 posted 13 December 2021

732

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9 results in Andrea Volkamer in Authors: Andrea Volkamer

Identification of Novel Smyd1 Inhibitors for Cardiovascular Disease Treatment through Molecular Modelling

Guided docking as a data generation approach facilitates structure-based machine learning on kinases

DockM8: An All-in-One Open-Source Platform for Consensus Virtual Screening in Drug Design

Observed in-plume gaseous elemental mercury depletion suggests significant mercury scavenging by volcanic aerosols

TeachOpenCADD goes Deep Learning: Open-source Teaching Platform Exploring Molecular DL Applications

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

KiSSim: Predicting off-targets from structural similarities in the kinome

KinFragLib: Exploring the Kinase Inhibitor Space Using Subpocket-Focused Fragmentation and Recombination

TeachOpenCADD 2021: Open Source and FAIR Python Pipelines to Assist in Structural Bioinformatics and Cheminformatics Research

9 results in Authors: Andrea Volkamer