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Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning.

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Title: Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning.
Authors: Nippa DF; Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland.; Department of Pharmacy, Ludwig-Maximilians-Universität München, Munich, Germany., Atz K; Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, Switzerland., Hohler R; Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland., Müller AT; Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland., Marx A; Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland., Bartelmus C; Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland., Wuitschik G; Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland., Marzuoli I; Process Chemistry and Catalysis (PCC), F. Hoffmann-La Roche Ltd., Basel, Switzerland., Jost V; Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland., Wolfard J; Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland., Binder M; Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland., Stepan AF; Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland., Konrad DB; Department of Pharmacy, Ludwig-Maximilians-Universität München, Munich, Germany. david.konrad@cup.lmu.de., Grether U; Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland. uwe.grether@roche.com., Martin RE; Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland. rainer_e.martin@roche.com., Schneider G; Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, Switzerland. gisbert@ethz.ch.; ETH Singapore SEC Ltd, Singapore, Singapore. gisbert@ethz.ch.
Source: Nature chemistry [Nat Chem] 2024 Feb; Vol. 16 (2), pp. 239-248. Date of Electronic Publication: 2023 Nov 23.
Publication Type: Journal Article; Research Support, Non-U.S. Gov't
Journal Info: Publisher: Nature Pub. Group Country of Publication: England NLM ID: 101499734 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1755-4349 (Electronic) Linking ISSN: 17554330 NLM ISO Abbreviation: Nat Chem Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning.
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  Data: <searchLink fieldCode="AU" term="%22Nippa+DF%22">Nippa DF</searchLink>; Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland.; Department of Pharmacy, Ludwig-Maximilians-Universität München, Munich, Germany.<br /><searchLink fieldCode="AU" term="%22Atz+K%22">Atz K</searchLink>; Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, Switzerland.<br /><searchLink fieldCode="AU" term="%22Hohler+R%22">Hohler R</searchLink>; Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland.<br /><searchLink fieldCode="AU" term="%22Müller+AT%22">Müller AT</searchLink>; Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland.<br /><searchLink fieldCode="AU" term="%22Marx+A%22">Marx A</searchLink>; Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland.<br /><searchLink fieldCode="AU" term="%22Bartelmus+C%22">Bartelmus C</searchLink>; Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland.<br /><searchLink fieldCode="AU" term="%22Wuitschik+G%22">Wuitschik G</searchLink>; Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland.<br /><searchLink fieldCode="AU" term="%22Marzuoli+I%22">Marzuoli I</searchLink>; Process Chemistry and Catalysis (PCC), F. Hoffmann-La Roche Ltd., Basel, Switzerland.<br /><searchLink fieldCode="AU" term="%22Jost+V%22">Jost V</searchLink>; Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland.<br /><searchLink fieldCode="AU" term="%22Wolfard+J%22">Wolfard J</searchLink>; Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland.<br /><searchLink fieldCode="AU" term="%22Binder+M%22">Binder M</searchLink>; Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland.<br /><searchLink fieldCode="AU" term="%22Stepan+AF%22">Stepan AF</searchLink>; Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland.<br /><searchLink fieldCode="AU" term="%22Konrad+DB%22">Konrad DB</searchLink>; Department of Pharmacy, Ludwig-Maximilians-Universität München, Munich, Germany. david.konrad@cup.lmu.de.<br /><searchLink fieldCode="AU" term="%22Grether+U%22">Grether U</searchLink>; Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland. uwe.grether@roche.com.<br /><searchLink fieldCode="AU" term="%22Martin+RE%22">Martin RE</searchLink>; Roche Pharma Research and Early Development (pRED), Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Basel, Switzerland. rainer_e.martin@roche.com.<br /><searchLink fieldCode="AU" term="%22Schneider+G%22">Schneider G</searchLink>; Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, Switzerland. gisbert@ethz.ch.; ETH Singapore SEC Ltd, Singapore, Singapore. gisbert@ethz.ch.
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  Data: <searchLink fieldCode="JN" term="%22101499734%22">Nature chemistry</searchLink> [Nat Chem] 2024 Feb; Vol. 16 (2), pp. 239-248. <i>Date of Electronic Publication: </i>2023 Nov 23.
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