دورية أكاديمية
Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors.
| العنوان: | Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors. |
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| المؤلفون: | Beroza P; Discovery Chemistry, Genentech, South San Francisco, USA. berozap@gene.com., Crawford JJ; Discovery Chemistry, Genentech, South San Francisco, USA., Ganichkin O; Proteros Biostructures GmbH, Planegg, Germany., Gendelev L; Discovery Chemistry, Genentech, South San Francisco, USA., Harris SF; Structural Biology, Genentech, South San Francisco, USA., Klein R; BioSolveIT GmbH, St. Augustin, Germany., Miu A; Biochemical and Cellular Pharmacology, Genentech, South San Francisco, USA., Steinbacher S; Proteros Biostructures GmbH, Planegg, Germany., Klingler FM; BioSolveIT GmbH, St. Augustin, Germany.; MSD, London, England., Lemmen C; BioSolveIT GmbH, St. Augustin, Germany. |
| المصدر: | Nature communications [Nat Commun] 2022 Oct 28; Vol. 13 (1), pp. 6447. Date of Electronic Publication: 2022 Oct 28. |
| نوع المنشور: | Journal Article; Research Support, Non-U.S. Gov't |
| اللغة: | English |
| بيانات الدورية: | Publisher: Nature Pub. Group Country of Publication: England NLM ID: 101528555 Publication Model: Electronic Cited Medium: Internet ISSN: 2041-1723 (Electronic) Linking ISSN: 20411723 NLM ISO Abbreviation: Nat Commun Subsets: MEDLINE |
| أسماء مطبوعة: | Original Publication: [London] : Nature Pub. Group |
| مواضيع طبية MeSH: | Proteins* , Protein Kinase Inhibitors*/pharmacology , Protein Kinase Inhibitors*/chemistry, Molecular Docking Simulation ; Ligands ; Protein Binding |
| مستخلص: | With the ever-increasing number of synthesis-on-demand compounds for drug lead discovery, there is a great need for efficient search technologies. We present the successful application of a virtual screening method that combines two advances: (1) it avoids full library enumeration (2) products are evaluated by molecular docking, leveraging protein structural information. Crucially, these advances enable a structure-based technique that can efficiently explore libraries with billions of molecules and beyond. We apply this method to identify inhibitors of ROCK1 from almost one billion commercially available compounds. Out of 69 purchased compounds, 27 (39%) have K (© 2022. The Author(s).) |
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| المشرفين على المادة: | 0 (Proteins) 0 (Ligands) 0 (Protein Kinase Inhibitors) |
| تواريخ الأحداث: | Date Created: 20221028 Date Completed: 20221101 Latest Revision: 20221223 |
| رمز التحديث: | 20231215 |
| مُعرف محوري في PubMed: | PMC9616902 |
| DOI: | 10.1038/s41467-022-33981-8 |
| PMID: | 36307407 |
| قاعدة البيانات: | MEDLINE |
Find this article in full text from Springer Verlag. 
Full Text Finder | تدمد: | 2041-1723 |
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| DOI: | 10.1038/s41467-022-33981-8 |