AIMC Topic: Molecular Docking Simulation
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Integrative machine learning and molecular simulation approaches identify GSK3β inhibitors for neurodegenerative disease therapy.
Scientific reports
Jul 1, 2025
Neurodegenerative diseases (NDDs), including Alzheimer's disease (AD) and Parkinson's disease (PD), are a growing global health concern, especially among the elderly, posing significant challenges to well-being and survival. GSK3β, a serine/threonine...
SE(3)-equivariant ternary complex prediction towards target protein degradation.
Nature communications
Jul 1, 2025
Targeted protein degradation (TPD) has rapidly emerged as a powerful modality for drugging previously "undruggable" proteins. TPD employs small molecules like PROTACs and molecular glue degraders (MGD) to induce target protein degradation via the for...
Unveiling the mechanisms and promising molecular targets of curcumin in pancreatic cancer through multi-dimensional data.
Scientific reports
Jul 1, 2025
Pancreatic cancer (PC) is a highly aggressive and fatal malignancy, primarily affecting older males. Curcumin, a potential anti-cancer agent, has been shown to regulate key molecules in cancer progression, but its specific mechanisms in PC remain unc...
In-silico study of approved drugs as potential inhibitors against 3CLpro and other viral proteins of CoVID-19.
PloS one
Jun 25, 2025
The global pandemic, due to the emergence of COVID-19, has created a public health crisis. It has a huge morbidity rate that was never comprehended in the recent decades. Despite numerous efforts, potent antiviral drugs are lacking. Repurposing of dr...
Novel insights from comprehensive analysis: The role of cuproptosis and peripheral immune infiltration in Alzheimer's disease.
PloS one
Jun 25, 2025
BACKGROUND: Cuproptosis is increasingly recognized as an essential factor in the pathological process of Alzheimer's disease (AD). However, the specific role of cuproptosis-related genes in AD remains poorly understood.
generation of peptide binders with desired properties by deep generative models reinforced through enrichment of focused sets for iterative fine-tuning.
Chemical communications (Cambridge, England)
Jun 24, 2025
Recurrent neural networks underwent reinforcement procedures for generation of peptide binders with desired properties. Docking and scoring of peptides from these models allowed enrichment of focused sets with validated sequences for iterative fine-...
Next-generation cancer therapeutics: unveiling the potential of liposome-based nanoparticles through bioinformatics.
Mikrochimica acta
Jun 16, 2025
Cancer remains one of the most deadly diseases in the world, requiring constant growth and improvements in therapeutic strategies. Traditional cancer treatments, such as chemotherapy, radiotherapy, and surgery, have limitations like off-target releas...
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...
Integrated network toxicology, machine learning and molecular docking reveal the mechanism of benzopyrene-induced periodontitis.
BMC pharmacology & toxicology
Jun 6, 2025
BACKGROUND: Environmental pollutants, particularly from air pollution and tobacco smoke, have emerged as significant risk factors. Benzopyrene (BaP), a Group 1 carcinogen, is ubiquitously present in these pollutants, yet its molecular mechanisms in p...
Improving Covalent and Noncovalent Molecule Generation via Reinforcement Learning with Functional Fragments.
Journal of chemical information and modeling
Jun 5, 2025
Small-molecule drugs play a critical role in cancer therapy by selectively targeting key signaling pathways that drive tumor growth. While deep learning models have advanced drug discovery, there remains a lack of generative frameworks for covalent ...
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