AIMC Topic: Drug Evaluation, Preclinical
Clear Filters Showing 1 to 10 of 192 articles
Deep learning-based dipeptidyl peptidase IV inhibitor screening, experimental validation, and GaMD/LiGaMD analysis.
BMC biology
Jul 1, 2025
BACKGROUND: Dipeptidyl peptidase-4 (DPP4) is considered a crucial enzyme in type 2 diabetes (T2D) treatment, targeted by inhibitors due to its role in cleaving glucagon-like peptide-1 (GLP-1). In this study, a novel DPP4 inhibitor screening strategy ...
Atomic Ga Site Enables Photonanozymes with Specific Inhibition Modes for Primary Drug Screening.
Analytical chemistry
Jun 10, 2025
Enzyme inhibition plays a crucial role in drug discovery by governing interactions between molecules and distinct enzymatic sites, facilitating the identification of early drug candidates. However, most nanozymes have been limited to single active si...
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...
On the Difficulty to Rescore Hits from Ultralarge Docking Screens.
Journal of chemical information and modeling
May 22, 2025
Docking-based virtual screening tools customized to mine ultralarge chemical spaces are consistently reported to yield both higher hit rates and more potent ligands than that achieved by conventional docking of smaller million-sized compound librarie...
Artificial intelligence in preclinical research: enhancing digital twins and organ-on-chip to reduce animal testing.
Drug discovery today
Apr 17, 2025
Artificial intelligence (AI) is reshaping preclinical drug research offering innovative alternatives to traditional animal testing. Advanced techniques, including machine learning (ML), deep learning (DL), AI-powered digital twins (DTs), and AI-enhan...
Discovery and Characterization of Novel Receptor-Interacting Protein Kinase 1 Inhibitors Using Deep Learning and Virtual Screening.
ACS chemical neuroscience
Apr 3, 2025
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...
Discovery and characterization of novel FAK inhibitors for breast cancer therapy via hybrid virtual screening, biological evaluation and molecular dynamics simulations.
Bioorganic chemistry
Mar 26, 2025
Focal adhesion kinase (FAK) is a critical drug target implicated in various disease pathways, including hematological malignancies and breast cancer. Therefore, identifying FAK inhibitors with novel scaffolds could offer new opportunities for develop...
Humans
Female
Antineoplastic Agents
Cell Proliferation
Dose-Response Relationship, Drug
Breast Neoplasms
Molecular Docking Simulation
Drug Discovery
Protein Kinase Inhibitors
Focal Adhesion Kinase 1
Focal Adhesion Protein-Tyrosine Kinases
Molecular Structure
Drug Screening Assays, Antitumor
Molecular Dynamics Simulation
Structure-Activity Relationship
Drug Evaluation, Preclinical
In silico discovery of novel compounds for FAK activation using virtual screening, AI-based prediction, and molecular dynamics.
Computational biology and chemistry
Mar 25, 2025
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...
Unveiling CNS cell morphology with deep learning: A gateway to anti-inflammatory compound screening.
PloS one
Mar 21, 2025
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...
Fine-Tuned Deep Transfer Learning Models for Large Screenings of Safer Drugs Targeting Class A GPCRs.
Biochemistry
Mar 8, 2025
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...
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