AIMC Topic: Molecular Docking Simulation

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Identification and validation of palmitoylation-related signature genes based on machine learning for prostate cancer.

PloS one
Prostate cancer (PCa) remains a leading cause of cancer-related mortality in men, with challenges in diagnosis and treatment due to tumor heterogeneity. This study identifies palmitoylation-related signature genes as potential diagnostic and therapeu...

Exploring the impact of endocrine-disrupting chemicals on erectile dysfunction through network toxicology and machine learning.

BMC pharmacology & toxicology
BACKGROUND: Erectile dysfunction (ED) is a common male sexual disorder with a multifactorial etiology. The exposure to endocrine-disrupting chemicals (EDCs) has been increasingly linked to reproductive health disorders in both men and women. EDCs can...

Computational screening and in vitro evaluation of sphingosine-1-phosphate analogues as therapeutics for Non-Hodgkin's lymphoma.

Scientific reports
Non-Hodgkin's lymphoma (NHL) is a prevalent hematological malignancy that includes a variety of B-cell and T-cell proliferations. The S1P (sphingosine-1-phosphate) pathway, involved in cell survival, proliferation, and migration, plays a critical rol...

Artificial intelligence in protein-based detection and inhibition of AMR pathways.

Journal of computer-aided molecular design
Antimicrobial Resistance (AMR) is a global concern demanding high-throughput and precise AMR surveillance strategies. This review provides a comprehensive list of Artificial Intelligence (AI) driven frameworks widely employed in the early detection, ...

Utilising bioinformatics and molecular docking technology to explore the underlying mechanisms of intervertebral disc degeneration with potential therapeutic drugs and formulas.

Journal of global health
BACKGROUND: Intervertebral disc degeneration (IDD) is prevalent in orthopaedics, yet lacks effective treatments. This study seeks to discover potential therapeutic targets for IDD to inform clinical therapies and traditional medicine approaches.

Identification of IL1R1 as a potential key PANoptosis-related gene in myocardial ischemia-reperfusion injury using machine learning.

Scientific reports
Myocardial ischemia-reperfusion injury (MIRI) involves multifaceted pathogenic mechanisms, including inflammatory responses, immune dysregulation, and emerging forms of programmed cell death such as PANoptosis. However, the precise regulatory genes l...

Integrating machine learning and molecular dynamics simulation to decipher the molecular network of dioxin-associated liposarcoma.

Scientific reports
Dioxin-like pollutants, especially 2,3,7,8-Tetrachlorodibenzo-p-dioxin, are recognized human carcinogens. Retrospective studies suggest a link between dioxins and soft tissue sarcomas, including liposarcoma, but mechanisms remain unclear. This study ...

Identification of ferroptosis- and mitochondrial metabolism-related biomarkers and the potential molecular mechanisms of poor ovarian response.

Journal of ovarian research
BACKGROUND: Ferroptosis and mitochondrial metabolism are closely associated with the pathological processes of various diseases. However, the role of ferroptosis-related genes (FRGs) and mitochondrial metabolism-related genes (MMRGs) in poor ovarian ...

RAPID-Net: Accurate Pocket Identification for Binding-Site-Agnostic Docking.

Journal of chemical information and modeling
Accurate identification of druggable pockets and their features is essential for structure-based drug design and effective downstream docking. Here, we present RAPID-Net, a deep learning-based algorithm designed for accurate prediction of binding poc...