Software

DZNE-2024-00911

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Model: DrugDiff - small molecule diffusion model with flexible guidance towards molecular properties (v1)

Oestreich, M. (First author)DZNE* ; Merdivan, E. ; Lee, M.DZNE* ; Schultze, J. L.DZNE* ; Piraud, M. ; Becker, M. (Last author)DZNE*

2024
Zenodo

This record in other databases:

Please use a persistent id in citations: doi:10.5281/ZENODO.12755763

Abstract: DrugDIFF is a latent diffusion model that uses predictor guidance to generate small molecules with desired molecular properties.

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Contributing Institute(s):

1. Modular High Performance Computing and Artificial Intelligence (AG Becker)
2. Clinical Single Cell Omics (CSCO) / Systems Medicine (AG Schultze)

Research Program(s):

1. 354 - Disease Prevention and Healthy Aging (POF4-354) (POF4-354)

Appears in the scientific report 2024

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Linked articles:

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Oestreich, M. (First author)DZNE* ; Merdivan, E. ; Lee, M.DZNE* ; Schultze, J. L.DZNE* ; Piraud, M. ; Becker, M. (Last author)DZNE*
DrugDiff: small molecule diffusion model with flexible guidance towards molecular properties.
Journal of cheminformatics 17(1), 23 (2025) [10.1186/s13321-025-00965-x]2025   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Software Oestreich, M. (First author)DZNE* ; Merdivan, E. ; Lee, M.DZNE* ; Schultze, J. L.DZNE* ; Piraud, M. ; Becker, M. (Last author)DZNE*
Model: DrugDiff - small molecule diffusion model with flexible guidance towards molecular properties (v2)
Zenodo (2025) [10.5281/ZENODO.14772460]2025 BibTeX | EndNote: XML, Text | RIS

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