AIMC Topic: Drug Evaluation, Preclinical

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Integrated Machine Learning and Structure-Based Virtual Screening Identify Osimertinib as a TNIK Inhibitor for Idiopathic Pulmonary Fibrosis.

Journal of chemical information and modeling Sep 25, 2025
Traf2-and Nck-interacting kinase (TNIK) has been implicated in fibrosis-associated signaling pathways and has recently emerged as a promising therapeutic target for idiopathic pulmonary fibrosis (IPF). In this study, we employed an integrated strateg...
Pyrimidines Acrylamides Protein Kinase Inhibitors Protein Serine-Threonine Kinases Molecular Dynamics Simulation Indoles Aniline Compounds Drug Evaluation, Preclinical Molecular Docking Simulation Idiopathic Pulmonary Fibrosis Cell Line Humans Machine Learning
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Bioactivity Deep Learning for Complex Structure-Free Compound-Protein Interaction Prediction.

Journal of chemical information and modeling Sep 16, 2025
Protein-ligand binding affinity assessment plays a pivotal role in virtual drug screening, yet conventional data-driven approaches rely heavily on limited protein-ligand crystal structures. Structure-free compound-protein interaction (CPI) methods ha...
Drug Discovery Proteins Drug Evaluation, Preclinical Ligands Deep Learning Protein Binding
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HitScreen: A Sequence-Based Drug Virtual Screening Approach Using Data Augmentation and Protein Language Models.

Journal of chemical information and modeling Sep 16, 2025
Sequence-based drug-target interaction (DTI) prediction is an effective approach for identifying potential drug candidates without relying on three-dimensional protein structures. However, current sequence-based methods often suffer from limited gene...
Drug Evaluation, Preclinical Ligands Proteins Models, Molecular Deep Learning
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Development and Validation of an Automated DNA-Encoded Library Screening Data Analysis Platform: PB-DEL Autoscreening Analysis (PB-DELASA).

Journal of chemical information and modeling Sep 15, 2025
Tools available for analyzing next-generation sequencing (NGS) data produced from DNA-encoded library (DEL) screening campaigns are often constrained to customized methods developed internally by individual institutes, which usually generate data spe...
High-Throughput Nucleotide Sequencing Automation Gene Library Small Molecule Libraries Drug Discovery DNA Drug Evaluation, Preclinical Humans
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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-Lactamase Inhibitors Molecular Docking Simulation Molecular Dynamics Simulation beta-Lactamases Drug Evaluation, Preclinical Quantitative Structure-Activity Relationship
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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...
Drug Design Deep Learning Drug Evaluation, Preclinical Amino Acid Sequence Protein Binding Humans ErbB Receptors Protein Kinase Inhibitors Ligands Proto-Oncogene Proteins c-abl Protein Conformation
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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...
Small Molecule Libraries Drug Evaluation, Preclinical High-Throughput Screening Assays STAT5 Transcription Factor Humans Molecular Docking Simulation User-Computer Interface Deep Learning STAT3 Transcription Factor
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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 ...
Ligands Dipeptidyl Peptidase 4 Dipeptidyl-Peptidase IV Inhibitors Humans Molecular Dynamics Simulation Deep Learning Molecular Docking Simulation Diabetes Mellitus, Type 2 Drug Evaluation, Preclinical
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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...
Antithyroid Agents Enzyme Inhibitors Humans Catalytic Domain Drug Evaluation, Preclinical Nitriles
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Contrastive learning-based drug screening model for GluN1/GluN3A inhibitors.

Acta pharmacologica Sinica Jun 6, 2025
GluN3A-containing NMDA receptors have recently emerged as promising therapeutic targets for neurological disorders. However, discovering potent modulators remains a significant challenge, primarily due to the limitations of traditional high-throughpu...
Humans Machine Learning Drug Evaluation, Preclinical High-Throughput Screening Assays Receptors, N-Methyl-D-Aspartate Drug Discovery Nerve Tissue Proteins
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