AIMC Topic: Structure-Activity Relationship
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Protein Structure-Function Relationship: A Kernel-PCA Approach for Reaction Coordinate Identification.
Journal of chemical theory and computation
Jul 14, 2025
In this study, we propose a Kernel-PCA model designed to capture structure-function relationships in a protein. This model also enables the ranking of reaction coordinates according to their impact on protein properties. By leveraging machine learnin...
Machine-Learning-Driven Discovery of -Phenylbenzenesulfonamides as a Novel Chemotype for Lactate Dehydrogenase A Inhibition with Anti-Pancreatic Cancer Activity.
Journal of medicinal chemistry
Jul 11, 2025
Lactate dehydrogenase A (LDHA) is a promising target for cancer therapy due to its crucial role in aerobic glycolysis. Despite extensive efforts, the structural diversity of LDHA inhibitors remains limited. Here, we utilized machine learning techniqu...
Decoding tissue complexity: multiscale mapping of chemistry-structure-function relationships through advanced visualization technologies.
Journal of materials chemistry. B
Jul 10, 2025
Comprehensively acquiring biological tissue information is pivotal for advancing our understanding of biological systems, elucidating disease mechanisms, and developing innovative clinical strategies. Biological tissues, as nature's archetypal biomat...
Discovery of Novel Anti-Acetylcholinesterase Peptides Using a Machine Learning and Molecular Docking Approach.
Drug design, development and therapy
Jun 14, 2025
OBJECTIVE: Alzheimer's disease poses a significant threat to human health. Currenttherapeutic medicines, while alleviate symptoms, fail to reverse the disease progression or reduce its harmful effects, and exhibit toxicity and side effects such as ga...
Discovery of CYP1A1 Inhibitors for Host-Directed Therapy against Sepsis.
Journal of medicinal chemistry
May 29, 2025
Bacterial sepsis remains a leading cause of death globally, exacerbated by the rise of multidrug resistance (MDR). Host-directed therapy (HDT) has emerged as a promising nonantibiotic approach to combat infections; thus, multiple HDT targets have bee...
Design, synthesis, and evaluation of triazolo[1,5-a]pyridines as novel and potent α‑glucosidase inhibitors.
Scientific reports
May 22, 2025
α-Glucosidase is a key enzyme responsible for controlling the blood glucose, making a pivotal target in the treatment of type 2 diabetes mellitus. Present work introducestriazolo[1,5-a]pyridine as a novel, potent scaffold for α-glucosidase inhibition...
Identification of nanoparticle infiltration in human breast milk: Chemical profiles and trajectory pathways.
Proceedings of the National Academy of Sciences of the United States of America
May 12, 2025
Breast milk is crucial for infant health, offering essential nutrients and immune protection. However, despite increasing exposure risks from nanoparticles (NPs), their potential infiltration into human breast milk remains poorly understood. This stu...
A new computational cross-structure-activity relationship (C-SAR) approach applies to a selective HDAC6 inhibitor dataset for accelerated structure development.
Computers in biology and medicine
Apr 30, 2025
Several structure-activity relationship (SAR) methodologies have been developed for the research community to improve the potential activity of prototype structures. To accomplish this, Topliss proposed the Topliss tree and the Topliss Batchwise sche...
Design and Synthesis of Magnolol Derivatives Using Integrated CNNs and Pharmacophore Approaches for Enhanced Parasiticidal Activity in Aquaculture.
Journal of agricultural and food chemistry
Apr 16, 2025
Aquaculture is a rapidly growing sector of global food production, playing a vital role in poverty alleviation, food security, and income generation. However, it faces substantial challenges, particularly due to infections caused by the protozoan , l...
Exploring 4 generation EGFR inhibitors: A review of clinical outcomes and structural binding insights.
European journal of pharmacology
Apr 9, 2025
Epidermal growth factor receptor (EGFR) is a potential target for anticancer therapies and plays a crucial role in cell growth, survival, and metastasis. EGFR gene mutations trigger aberrant signaling, leading to non-small cell lung cancer (NSCLC). T...
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