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6 results in Authors: Menke Janosch

Theoretical and Computational Chemistry

Working Paper

Using Domain-specific Fingerprints Generated Through Neural Networks to Enhance Ligand-based Virtual Screening.

Janosch Menke, Oliver Koch

Version 1 posted 31 August 2020

806

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Theoretical and Computational Chemistry

Working Paper

Python-Based Interactive RDKit Molecule Editing with rdEditor

Esben Jannik Bjerrum, Kovas Palunas, Janosch Menke

Version 1 posted 06 March 2024

667

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Citations

Theoretical and Computational Chemistry

Working Paper

Human-in-the-loop active learning for goal-oriented molecule generation

Yasmine Nahal, Janosch Menke, Julien Martinelli, Markus Heinonen, Mikhail Kabeshov, Jon Paul Janet, Eva Nittinger, Ola Engkvist, Samuel Kaski

Version 1 posted 08 August 2024

454

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Theoretical and Computational Chemistry

Working Paper

Metis - A Python-Based User Interface to Collect Expert Feedback for Generative Chemistry Models

Janosch Menke, Yasmine Nahal, Esben Jannik Bjerrum, Mikhail Kabeshov, Samuel Kaski, Ola Engkvist

Version 1 posted 14 May 2024

1,107

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Biological and Medicinal Chemistry

Working Paper

Interpreting Graph Neural Networks with Myerson Values for Cheminformatics Approaches

Samuel K. R. Homberg, Malte L. Modlich, Janosch Menke, Garrett M. Morris, Benjamin Risse, Oliver Koch

Version 2 posted 09 July 2024

585

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Biological and Medicinal Chemistry

Working Paper

Natural Product Scores and Fingerprints Extracted from Artificial Neural Networks.

Janosch Menke, Joana Massa, Oliver Koch

Version 2 posted 26 July 2021

408

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6 results in Menke Janosch in Authors: Menke Janosch

Using Domain-specific Fingerprints Generated Through Neural Networks to Enhance Ligand-based Virtual Screening.

Python-Based Interactive RDKit Molecule Editing with rdEditor

Human-in-the-loop active learning for goal-oriented molecule generation

Metis - A Python-Based User Interface to Collect Expert Feedback for Generative Chemistry Models

Interpreting Graph Neural Networks with Myerson Values for Cheminformatics Approaches

Natural Product Scores and Fingerprints Extracted from Artificial Neural Networks.

6 results in Authors: Menke Janosch