On the biologically relevant chemical space: BioReCS
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| Nhiều tác giả: | , , |
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| Định dạng: | artículo original |
| Ngày xuất bản: | 2025 |
| Miêu tả: | In this opinion article, we offered a holistic perspective on the biologically relevant chemical space (BioReCS) as a subset of the broader chemical universe. Effective navigation of BioReCS requires not only cataloging active compounds but also systematically reporting biologically inactive molecules, which help define the limits of relevance. While most of the explored regions focus on human-beneficial activities—such as therapeutic development, agriculture, and food sciences—BioReCS also includes dark regions populated by undesirable or toxic compounds. Recognizing and learning from these contrasts is essential for safer, ecologically responsible, and more targeted molecular design. The exploration of understudied ChemSpas may drive the development or refinement of computational tools, especially in cases where current methods fall short. Broadening the scope of BioReCS analysis—from both a structural and functional standpoint—could reveal hidden subspaces containing compounds with novel or unexpected biological activities. Importantly, training machine learning models on known BioReCS data will enhance our capacity to identify uncharted regions and optimize exploration strategies. As chemical databases continue to grow, it is important to emphasize that expansion alone does not equate to increased chemical diversity or biological relevance. Future research should consider not only the scale of these libraries but also their directionality, structural diversity, and applicability to real-world biological contexts. |
| Quốc gia: | Kérwá |
| Tổ chức giáo dục: | Universidad de Costa Rica |
| Repositorio: | Kérwá |
| Ngôn ngữ: | Inglés |
| OAI Identifier: | oai:kerwa.ucr.ac.cr:10669/103568 |
| Truy cập trực tuyến: | https://hdl.handle.net/10669/103568 https://doi.org/10.3389/fddsv.2025.1674289 |
| Từ khóa: | chemoinformatics dark chemical matter de novo design food chemicals metallodrugs natural products odor chemicals peptides |