AIMC Topic: Molecular Docking Simulation
Clear Filters Showing 11 to 20 of 667 articles
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 ...
Targeting INF2 with DiosMetin 7-O-β-D-Glucuronide: a new stratagem for colorectal cancer therapy.
BMC cancer
Jun 1, 2025
BACKGROUND AND PURPOSE: Colorectal cancer (CRC) is the third most prevalent malignancy in the gastrointestinal tract and the second leading cause of cancer-related deaths. Despite the identification of numerous biomarkers, their non-specific distribu...
Exploration of the potential therapeutic effects and targets of Coriandrum sativum on non-erosive esophagitis based on bioinformatics and molecular dynamics simulation.
Scientific reports
May 31, 2025
Gastroesophageal reflux disease (GERD) is one of the most frequently diagnosed gastrointestinal disorders, adversely affecting quality of life. Coriandrum sativum has been shown to effectively promote gastrointestinal motility, alleviate gastric disc...
AI, docking, and molecular dynamics to track the binding of structural peptides to different keratin models.
International journal of biological macromolecules
May 30, 2025
The present work shows a computational approach to assess the interactions of different nature-inspired peptides with hair keratin models. An updated keratin model was validated, and comparisons with previous models were traced, thereby highlighting ...
Integrated bioinformatics and network pharmacology to identify and validate macrophage polarization related hub genes in the treatment of osteoarthritis with Astragalus membranaceus.
Journal of orthopaedic surgery and research
May 30, 2025
BACKGROUND: Macrophage polarization exacerbates the pathological processes of osteoarthritis (OA). Astragalus membranaceus (AM) can repair chondrocytes and serve as a protective agent for OA. Therefore, the study intended to identify macrophage polar...
In Silico Screening of Small Molecule Inhibitors for Amyloid-β Aggregation.
Journal of chemical information and modeling
May 29, 2025
The self-aggregation of amyloid-β (Aβ) into fibrils is a hallmark of Alzheimer's disease (AD). Inhibition of Aβ aggregation with small molecule compounds represents a promising therapeutic strategy for AD. However, designing effective ligands is chal...
Identification of diagnostic genes for myocardial ischemia reperfusion injury associated with metabolic syndrome through the integration of bioinformatics analysis, molecular docking and experimental validation.
Frontiers in immunology
May 29, 2025
BACKGROUND: Metabolic dysregulation in metabolic syndrome (MetS) exacerbates myocardial ischemia-reperfusion injury (MIRI). This study aimed to identify diagnostic biomarkers and therapeutic candidates for MetS-associated MIRI.
Molecular mechanisms of deer antler in promoting osteogenic differentiation of human mesenchymal stem cells via JUN modulation.
Frontiers in immunology
May 29, 2025
BACKGROUND: Traditional Chinese medicine and food deer antler has been extensively used in bone regeneration, but its molecular mechanisms remain poorly understood. Preliminary investigations suggest deer antler contains bioactive compounds that infl...
Reliable protein-protein docking with AlphaFold, Rosetta, and replica exchange.
eLife
May 27, 2025
Despite the recent breakthrough of AlphaFold (AF) in the field of protein sequence-to-structure prediction, modeling protein interfaces and predicting protein complex structures remains challenging, especially when there is a significant conformation...
In-silico evaluation of Azadirachta indica-derived Daucosterol against key viral proteins of Ebolavirus using ML and MD simulations approach.
Journal of biological physics
May 26, 2025
Ebola virus disease (EVD) is an acute life-threatening disease caused by highly pathogenic Ebolavirus (EBOV), with reported case fatality rates reaching 90%. There have been numerous EBOV outbreaks and epidemics since the first outbreak was reported ...
Stay Ahead of Medical AI
Join thousands of healthcare professionals staying informed about the latest AI breakthroughs in medicine. Get curated insights delivered to your inbox.
Subscribe NowPopular Topics
- Machine Learning 30978
- Neural Networks, Computer 29696
- Algorithms 26813
- Deep Learning 26324
- Artificial Intelligence 24267
- Robotics 13307
- Image Processing, Computer-Assisted 9512
- Retrospective Studies 9097
- Magnetic Resonance Imaging 6173
- Reproducibility of Results 5589
- Tomography, X-Ray Computed 4765
- Support Vector Machine 4678
- Computational Biology 4229
- Brain 4045
- Computer Simulation 3877
Recent Journals
- Scientific reports 5865
- Sensors (Basel, Switzerland) 4794
- PloS one 4011
- Neural networks : the official journal of the International Neural Network Society 2928
- Computational intelligence and neuroscience 1931
- Computers in biology and medicine 1839
- Annual International Conference of the IEEE Engineering in Medicine and Biology Society. IEEE Engineering in Medicine and Biology Society. Annual International Conference 1686
- Studies in health technology and informatics 1278
- IEEE journal of biomedical and health informatics 1129
- Journal of chemical information and modeling 994
- Nature communications 938
- Computer methods and programs in biomedicine 883
- Bioinformatics (Oxford, England) 861
- Briefings in bioinformatics 850
- IEEE transactions on neural networks and learning systems 823