AIMC Topic: Drug Evaluation, Preclinical

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Structure-based virtual screening, molecular docking, and MD simulation studies: An in-silico approach for identifying potential MBL inhibitors.

PloS one Jul 31, 2025
The global rise of antibiotic-resistant infections has been driven in part by the spread of bacteria producing metallo-β-lactamase (MBL), particularly New Delhi metallo-β-lactamase-1 (NDM-1). Currently, there are no clinically approved inhibitors tar...
beta-Lactamases Quantitative Structure-Activity Relationship beta-Lactamase Inhibitors Molecular Docking Simulation Molecular Dynamics Simulation Drug Evaluation, Preclinical
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Sequence-based virtual screening using transformers.

Nature communications Jul 28, 2025
Protein-ligand interactions play central roles in myriad biological processes and are of key importance in drug design. Deep learning approaches are becoming cost-effective alternatives to high-throughput experimental methods for ligand identificatio...
ErbB Receptors Protein Kinase Inhibitors Proto-Oncogene Proteins c-abl Amino Acid Sequence Ligands Deep Learning Humans Protein Conformation Protein Binding Drug Design Drug Evaluation, Preclinical
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Ultrahigh-Throughput Virtual Screening Strategies against PPI Targets: A Case Study of STAT Inhibitors.

Journal of chemical information and modeling Jul 4, 2025
In recent years, virtual screening of ultralarge (10) libraries of synthetically accessible compounds (uHTVS) became a popular approach in hit identification. With AI-assisted virtual screening workflows, such as Deep Docking, these protocols might b...
Humans Molecular Docking Simulation Deep Learning STAT5 Transcription Factor Drug Evaluation, Preclinical User-Computer Interface High-Throughput Screening Assays STAT3 Transcription Factor Small Molecule Libraries
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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 ...
Diabetes Mellitus, Type 2 Molecular Dynamics Simulation Drug Evaluation, Preclinical Humans Molecular Docking Simulation Deep Learning Ligands Dipeptidyl Peptidase 4 Dipeptidyl-Peptidase IV Inhibitors
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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...
Humans Drug Evaluation, Preclinical Enzyme Inhibitors Catalytic Domain Nitriles Antithyroid Agents
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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...
Molecular Docking Simulation Amyloid beta-Peptides Molecular Dynamics Simulation Drug Evaluation, Preclinical Small Molecule Libraries Ligands Protein Aggregates Humans Machine Learning
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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...
Ligands Drug Evaluation, Preclinical Quantum Theory Molecular Docking Simulation Machine Learning Protein Binding Proteins
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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...
Drug Discovery Drug Development Animal Testing Alternatives Drug Evaluation, Preclinical Lab-On-A-Chip Devices Machine Learning Humans Animals Artificial Intelligence
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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...
Drug Evaluation, Preclinical Receptor-Interacting Protein Serine-Threonine Kinases Drug Discovery HT29 Cells Deep Learning Protein Kinase Inhibitors Necroptosis Humans Molecular Docking Simulation
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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...
Protein Kinase Inhibitors Focal Adhesion Kinase 1 Focal Adhesion Protein-Tyrosine Kinases Molecular Dynamics Simulation Drug Evaluation, Preclinical Antineoplastic Agents Cell Proliferation Dose-Response Relationship, Drug Drug Screening Assays, Antitumor Structure-Activity Relationship Molecular Structure Humans Breast Neoplasms Female Molecular Docking Simulation Drug Discovery
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