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AiGPro: a multi-tasks model for profiling of GPCRs for agonist and antagonist.
J Cheminform
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School of Systems Biomedical Science, Soongsil University, 369 Sangdo-ro, Dongjak-gu, 06978, Seoul, Republic of Korea.
G protein-coupled receptors (GPCRs) play vital roles in various physiological processes, making them attractive drug discovery targets. Meanwhile, deep learning techniques have revolutionized drug discovery by facilitating efficient tools for expediting the identification and optimization of ligands. However, existing models for the GPCRs often focus on single-target or a small subset of GPCRs or employ binary classification, constraining their applicability for high throughput virtual screening.
View Article and Find Full Text PDFSpectrophotometric and computational characterization of charge transfer complex of selumetinib with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone and its utilization in developing an innovative green and high throughput microwell assay for analysis of bulk form and pharmaceutical formulation.
BMC Chem
January 2025
Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh, 11451, Saudi Arabia.
For paediatric patients suffering from neurofibromatosis, Selumetinib (SEL) is the only approved drug. Here an original ecofriendly and high pace method is introduced using 96- microwell spectrophotometric assay (MW-SPA) to measure SEL content in bulk and commercial pharmaceutical formulation (Koselugo capsules). This assay was relied on in-microwell formation of a coloured charge transfer complex (CTC) upon interaction of SEL with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ).
View Article and Find Full Text PDFVersatile hydrogels prepared by microfluidics technology for bone tissue engineering applications.
J Mater Chem B
January 2025
State Key Laboratory of Oral Disease & National Center for Stomatology & National Clinical Center for Oral Diseases & Department of Operative Dentistry and Endodontics, West China Hospital of Stomatology, Sichuan University, Chengdu 610041, China.
Bone defects are a prevalent issue resulting from various factors, such as trauma, degenerative diseases, congenital disabilities, and the surgical removal of tumors. Current methods for bone regeneration have limitations. In this context, the fusion of tissue engineering and microfluidics has emerged as a promising strategy in the field of bone regeneration.
View Article and Find Full Text PDFAn Automated Tool for Glycosimilarity Assessment of mAb Therapeutic Biosimilars: Trastuzumab and Bevacizumab as Case Studies.
BioDrugs
January 2025
Department of Chemical Engineering, Indian Institute of Technology Delhi, New Delhi, India.
Background: With the expiration of patents for multiple biotherapeutics, biosimilars are gaining traction globally as cost-effective alternatives to the original products. Glycosylation, a critical quality attribute, makes glycosimilarity assessment pivotal for biosimilar development. Given the complexity of glycoanalytical profiles, assessing glycosimilarity is nontrivial.
View Article and Find Full Text PDFMachine learning reveals the dynamic importance of accessory sequences for outbreak clustering.
mBio
January 2025
Department of Molecular Biology and Biochemistry, Simon Fraser University, Burnaby, British Columbia, Canada.
Unlabelled: Bacterial typing at whole-genome scales is now feasible owing to decreasing costs in high-throughput sequencing and the recent advances in computation. The unprecedented resolution of whole-genome typing is achieved by genotyping the variable segments of bacterial genomes that can fluctuate significantly in gene content. However, due to the transient and hypervariable nature of many accessory elements, the value of the added resolution in outbreak investigations remains disputed.
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