تقرير
Expanding Chemical Representation with k-mers and Fragment-based Fingerprints for Molecular Fingerprinting
| العنوان: | Expanding Chemical Representation with k-mers and Fragment-based Fingerprints for Molecular Fingerprinting |
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| المؤلفون: | Ali, Sarwan, Chourasia, Prakash, Patterson, Murray |
| المصدر: | SimBig2023 |
| سنة النشر: | 2024 |
| المجموعة: | Computer Science Physics (Other) Quantitative Biology |
| مصطلحات موضوعية: | Quantitative Biology - Biomolecules, Computer Science - Machine Learning, Physics - Chemical Physics |
| الوصف: | This study introduces a novel approach, combining substruct counting, $k$-mers, and Daylight-like fingerprints, to expand the representation of chemical structures in SMILES strings. The integrated method generates comprehensive molecular embeddings that enhance discriminative power and information content. Experimental evaluations demonstrate its superiority over traditional Morgan fingerprinting, MACCS, and Daylight fingerprint alone, improving chemoinformatics tasks such as drug classification. The proposed method offers a more informative representation of chemical structures, advancing molecular similarity analysis and facilitating applications in molecular design and drug discovery. It presents a promising avenue for molecular structure analysis and design, with significant potential for practical implementation. Comment: 12 Pages, 3 tables, Accepted at SimBig2023 |
| نوع الوثيقة: | Working Paper |
| URL الوصول: | http://arxiv.org/abs/2403.19844 |
| رقم الأكسشن: | edsarx.2403.19844 |
| قاعدة البيانات: | arXiv |
| الوصف غير متاح. |