AIMC Topic: Molecular Docking Simulation
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In-silico exploring pathway and mechanism-based therapeutics for allergic rhinitis: Network pharmacology, molecular docking, ADMET, quantum chemistry and machine learning based QSAR approaches.
Computers in biology and medicine
Feb 4, 2025
Allergic rhinitis is a devastating health complication that interrupts the quality of daily life and significantly affects around 40 % of the population worldwide. Despite the availability of various treatment options, many patients continue to strug...
Rational design and synthesis of pyrazole derivatives as potential SARS-CoV-2 M inhibitors: An integrated approach merging combinatorial chemistry, molecular docking, and deep learning.
Bioorganic & medicinal chemistry
Feb 3, 2025
The global impact of SARS-CoV-2 has highlighted the urgent need for novel antiviral therapies. This study integrates combinatorial chemistry, molecular docking, and deep learning to design, evaluate and synthesize new pyrazole derivatives as potentia...
Artificial-Intelligence Bio-Inspired Peptide for Salivary Detection of SARS-CoV-2 in Electrochemical Biosensor Integrated with Machine Learning Algorithms.
Biosensors
Jan 28, 2025
Developing affordable, rapid, and accurate biosensors is essential for SARS-CoV-2 surveillance and early detection. We created a bio-inspired peptide, using the SAGAPEP AI platform, for COVID-19 salivary diagnostics via a portable electrochemical dev...
Machine learning models for predicting interaction affinity energy between human serum proteins and hemodialysis membrane materials.
Scientific reports
Jan 28, 2025
Membrane incompatibility poses significant health risks, including severe complications and potential fatality. Surface modification of membranes has emerged as a pivotal technology in the membrane industry, aiming to improve the hemocompatibility an...
DisDock: A Deep Learning Method for Metal Ion-Protein Redocking.
Proteins
Jan 22, 2025
The structures of metalloproteins are essential for comprehending their functions and interactions. The breakthrough of AlphaFold has made it possible to predict protein structures with experimental accuracy. However, the type of metal ion that a met...
Identification of lipid metabolism-related gene markers and construction of a diagnostic model for multiple sclerosis: An integrated analysis by bioinformatics and machine learning.
Analytical biochemistry
Jan 22, 2025
BACKGROUND: Multiple sclerosis (MS) is an autoimmune inflammatory disorder that causes neurological disability. Dysregulated lipid metabolism contributes to the pathogenesis of MS. This study aimed to identify lipid metabolism-related gene markers an...
Applications of Machine Learning Approaches for the Discovery of SARS-CoV-2 PLpro Inhibitors.
Journal of chemical information and modeling
Jan 16, 2025
The global impact of SARS-CoV-2 highlights the need for treatments beyond vaccination, given the limited availability of effective medications. While Pfizer introduced , an FDA-approved antiviral targeting the SARS-CoV-2 main protease (Mpro), this st...
Active Learning to Select the Most Suitable Reagents and One-Step Organic Chemistry Reactions for Prioritizing Target-Specific Hits from Ultralarge Chemical Spaces.
Journal of chemical information and modeling
Jan 16, 2025
Designing chemically novel and synthesizable ligands from the largest possible chemical space is a major issue in modern drug discovery to identify early hits that are easily amenable to medicinal chemistry optimization. Starting from the sole three-...
Unveiling the molecular mechanisms of Haitang-Xiaoyin Mixture in psoriasis treatment based on bioinformatics, network pharmacology, machine learning, and molecular docking verification.
Computational biology and chemistry
Jan 15, 2025
OBJECTIVE: Psoriasis is a common clinical skin inflammatory disease. Haitang-Xiaoyin Mixture (HXM) represents a traditional Chinese medicine formulation utilized clinically for the management of psoriasis, which can reduce the psoriasis area and seve...
Drug repurposing using artificial intelligence, molecular docking, and hybrid approaches: A comprehensive review in general diseases vs Alzheimer's disease.
Computer methods and programs in biomedicine
Jan 13, 2025
BACKGROUND: Alzheimer's disease (AD), the most prevalent form of dementia, remains enigmatic in its origins despite the widely accepted "amyloid hypothesis," which implicates amyloid-beta peptide aggregates in its pathogenesis and progression. Despit...
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