Metis: a python-based user interface to collect expert feedback for generative chemistry models

One challenge that current de novo drug design models face is a disparity between the user’s expectations and the actual output of the model in practical applications. Tailoring models to better align with chemists’ implicit knowledge, expectation and preferences is key to overcoming this obstacle e...

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Veröffentlicht in:	Journal of cheminformatics Jg. 16; H. 1; S. 100 - 9
Hauptverfasser:	Menke, Janosch, Nahal, Yasmine, Bjerrum, Esben Jannik, Kabeshov, Mikhail, Kaski, Samuel, Engkvist, Ola
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Cham Springer International Publishing 14.08.2024 BioMed Central Ltd Springer Nature B.V BMC
Schlagworte:	Chemistry Chemistry and Materials Science Chemists Closed loops Computational Biology/Bioinformatics Computer Applications in Chemistry De novo drug design Design Documentation and Information in Chemistry Drug development Feedback Feedback control Graphical user interface Human-in-the-loop Improving Reproducibility and Reusability in the Journal of Cheminformatics Learning algorithms Machine learning Molecular modelling Molecular structure Preference learning Preferences Python Snakes Software Theoretical and Computational Chemistry User interface De novo drug design Preference learning User interface Machine learning Human-in-the-loop
ISSN:	1758-2946, 1758-2946
Online-Zugang:	Volltext
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