Software

DZNE-2025-00382

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Model: DrugDiff - small molecule diffusion model with flexible guidance towards molecular properties (v2)

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

2025
Zenodo

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Please use a persistent id in citations: doi:10.5281/ZENODO.14772460

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)
3. Platform for Single Cell Genomics and Epigenomics (PRECISE)

Research Program(s):

1. 354 - Disease Prevention and Healthy Aging (POF4-354) (POF4-354)
2. 352 - Disease Mechanisms (POF4-352) (POF4-352)

Experiment(s):

1. Platform for Single Cell Genomics and Epigenomics at DZNE University of Bonn

Appears in the scientific report 2025

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Linked articles:

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 (v1)
Zenodo (2024) [10.5281/ZENODO.12755763]2024 BibTeX | EndNote: XML, Text | RIS

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