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Chemical Computing Group molecular operating environment
Molecular Operating Environment, supplied by Chemical Computing Group, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/molecular+operating+environment/environment+molecular+operating/pm42319230-1021-8-13
Average 86 stars, based on 1 article reviews
molecular operating environment - by Bioz Stars, 2026-09
86/100 stars

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Article Title: Design, synthesis and biological evaluation of EZH2/HDAC dual inhibitors for the treatment of lymphomas.
Article Snippet: As the most common hematologic malignancy, lymphoma poses a significant threat to human health and contributes substantially to the global cancer burden.. It has been reported that the combination of EZH2 and HDAC inhibitors may be a promising strategy to enhance their anticancer efficacy and even treat tumors being insensitive to EZH2 inhibitors.. In our current work, two series of EZH2/HDAC dual inhibitors were designed and synthesized, where YM1240 was discovered as the most potent compound by the SAR studies.

Article Title: Paroxetine attenuates doxorubicin-induced cardiotoxicity: Integrated network pharmacology, molecular modeling, and in vivo evidence consistent with modulation of GRK2/iNOS-related pathways.
Article Snippet: Paroxetine attenuates doxorubicin-induced cardiotoxicity: Integrated network pharmacology, molecular modeling, and in vivo evidence consistent with modulation of GRK2/iNOS-related pathways

Article Title: Applying Deep-Learning-Driven De Novo Design to Hit Identification: A Case Study on A 2A Adenosine Receptor Antagonists.
Article Snippet: Journal of Cheminformatics 2022, 14 (1), 68. (97) Molecular Operating Environment (MOE), 2022; Chemical Computing Group: ULC1010 Sherbooke St. West, Suite 910−1010, Montreal, QC, Canada, H3A 2R7.

Article Title: Structural basis for conserved and distinct antigen recognition by a lineage of malaria-protective antibodies.
Article Snippet: Starting structures for MD simulations were prepared in Molecular Operating Environment (Chemical Computing Group, version 2024.06 using the Protonate3D tool [43].

Article Title: Modulation of SERCA1a by Sesquiterpene Lactones: Insights into Inhibition Mechanisms.
Article Snippet: Molecular docking was performed with the Molecular Operating Environment (Chemical Computing Group ULC, QC, Canada, version 2019.01) [30].

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Article Title: RING finger E3 ubiquitin ligases: novel therapeutic opportunities in melanoma.
Article Snippet: .. We also thank Adobe Illustrator for helping us with our drawing, and the Molecular Operating Environment (MOE, Chemical Computing Group, Montreal, Canada) for helping us with the visualization of molecular structures and binding modes. ..

Article Title: A novel triazole-dithiocarbamate hybrid synergistically enhances cytarabine efficacy and selectivity in anaplastic large cell lymphoma.
Article Snippet: The therapeutic efficacy of cytarabine (Ara-C) in anaplastic large cell lymphoma (ALCL) is frequently compromised by dose-limiting myelosuppression and drug resistance.. To address this, we developed a series of novel 1,2,3-triazole–dithiocarbamate hybrids designed to target Aurora A kinase and enhance chemosensitivity to AraC.. Compound 22h emerged as the lead candidate, exhibiting potent Aurora A inhibition (IC50 = 0.296 μM) with threefold preferential inhibition over Aurora B (IC50 = 0.887 μM) and sub-micromolar activity against ALK (IC50 = 0.332 μM).

Software:

Article Title: Enzyme Kinetics-Guided Evaluation of Thiazine Hybrids Targeting α-Amylase and α-Glucosidase with In Vivo Validation.
Article Snippet: This is a PDF of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability.. This version will undergo additional copyediting, typesetting and review before it is published in its final form.. As such, this version is no longer the Accepted Manuscript, but it is not yet the definitive Version of Record; we are providing this early version to give early visibility of the article.



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