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Drug Evaluation, Preclinical

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AVP-GPT2: A Transformer-Powered Platform for De Novo Generation, Screening, and Explanation of Antiviral Peptides.

Viruses
Human respiratory syncytial virus (RSV) remains a significant global health threat, particularly for vulnerable populations. Despite extensive research, effective antiviral therapies are still limited. To address this urgent need, we present AVP-GPT2...

Unveiling CNS cell morphology with deep learning: A gateway to anti-inflammatory compound screening.

PloS one
Deciphering the complex relationships between cellular morphology and phenotypic manifestations is crucial for understanding cell behavior, particularly in the context of neuropathological states. Despite its importance, the application of advanced i...

COX-2 Inhibitor Prediction With KNIME: A Codeless Automated Machine Learning-Based Virtual Screening Workflow.

Journal of computational chemistry
Cyclooxygenase-2 (COX-2) is an enzyme that plays a crucial role in inflammation by converting arachidonic acid into prostaglandins. The overexpression of enzyme is associated with conditions such as cancer, arthritis, and Alzheimer's disease (AD), wh...

Machine learning enables high-throughput, low-replicate screening for novel anti-seizure targets and compounds using combined movement and calcium fluorescence in larval zebrafish.

European journal of pharmacology
Identifying new anti-seizure medications (ASMs) is difficult due to limitations in animal-based assays. Zebrafish (Danio rerio) serve as a model for chemical and genetic seizures, but current methods for detecting anti-seizure responses are limited b...

Evaluating the synergistic use of advanced liver models and AI for the prediction of drug-induced liver injury.

Expert opinion on drug metabolism & toxicology
INTRODUCTION: Drug-induced liver injury (DILI) is a leading cause of acute liver failure. Hepatotoxicity typically occurs only in a subset of individuals after prolonged exposure and constitutes a major risk factor for the termination of drug develop...

In silico discovery of novel compounds for FAK activation using virtual screening, AI-based prediction, and molecular dynamics.

Computational biology and chemistry
Focal Adhesion Kinase (FAK) is a non-receptor tyrosine kinase that plays a crucial role in cell proliferation, migration, and signal transduction. FAK is overexpressed in metastatic and advanced-stage cancers, where it is considered a key kinase in c...

CPHNet: a novel pipeline for anti-HAPE drug screening via deep learning-based Cell Painting scoring.

Respiratory research
BACKGROUND: High altitude pulmonary edema (HAPE) poses a significant medical challenge to individuals ascending rapidly to high altitudes. Hypoxia-induced cellular morphological changes in the alveolar-capillary barrier such as mitochondrial structur...

Fine-Tuned Deep Transfer Learning Models for Large Screenings of Safer Drugs Targeting Class A GPCRs.

Biochemistry
G protein-coupled receptors (GPCRs) remain a focal point of research due to their critical roles in cell signaling and their prominence as drug targets. However, directly linking drug efficacy to the receptor-mediated activation of specific intracell...

Increase Docking Score Screening Power by Simple Fusion With CNNscore.

Journal of computational chemistry
Scoring functions (SFs) of molecular docking is a vital component of structure-based virtual screening (SBVS). Traditional SFs yield their inherent shortage for idealized approximations and simplifications predicting the binding affinity. Complementa...

Discovery and Characterization of Novel Receptor-Interacting Protein Kinase 1 Inhibitors Using Deep Learning and Virtual Screening.

ACS chemical neuroscience
Receptor-interacting protein kinase 1 (RIPK1) serves as a critical mediator of cell necroptosis and represents a promising therapeutic target for various human neurodegenerative diseases and inflammatory diseases. Nonetheless, the RIPK1 inhibitors cu...