AIMC Topic: Structure-Activity Relationship

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In silico-driven protocol for hit-to-lead optimization: a case study on PDE9A inhibitors.

Journal of computer-aided molecular design Dec 19, 2025
Hit-to-lead (H2L) optimization is a critical stage in small-molecule drug discovery, where efficient exploration of chemical space is required to identify promising lead compounds. Conventional H2L workflows rely on iterative synthesis and experiment...
Small Molecule Libraries Phosphodiesterase Inhibitors 3',5'-Cyclic-AMP Phosphodiesterases Computer Simulation Molecular Docking Simulation Drug Design Structure-Activity Relationship Thermodynamics Drug Discovery Protein Binding Humans Machine Learning
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Combining crystal engineering and surface engineering to estimate the structure -functions relationship of Tafamidis solid state forms with the aid of machine learning.

International journal of pharmaceutics Dec 16, 2025
The mutual benefits of surface engineering and crystal engineering led to the discovery of a pharmaceutical cocrystal with balanced biopharmaceutical properties. The surface engineering of a pharmaceutical API (Active Pharmaceutical Ingredient), name...
Machine Learning Surface Properties Crystallization Chemistry, Pharmaceutical Hydrogen Bonding Structure-Activity Relationship Polyethylene Glycols Solubility
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Artificial Intelligence-Driven Discovery of Pyrazolo[1,5-]pyrimidine Derivatives as Novel Phosphodiesterase 4 Inhibitors for Treating Idiopathic Pulmonary Fibrosis.

Journal of medicinal chemistry Nov 18, 2025
Phosphodiesterase 4 (PDE4) has been validated as a promising therapeutic target for idiopathic pulmonary fibrosis (IPF), a devastating interstitial lung disease lacking really effective therapeutic drugs, particularly exacerbated in the post-COVID-19...
Animals Male Drug Discovery Bleomycin Structure-Activity Relationship Mice Idiopathic Pulmonary Fibrosis Humans Artificial Intelligence Phosphodiesterase 4 Inhibitors Microsomes, Liver Cyclic Nucleotide Phosphodiesterases, Type 4 Pyrazoles Pyrimidines
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Identifying Structure-Activity Relationships for Cyanine-Derived Antibiotics Using Machine Learning and Commercial Large Language Models.

Journal of chemical information and modeling Nov 9, 2025
Understanding the structure-activity relationship (SAR) of antibiotic scaffolds is crucial for the development of antibiotics to counter the growing crisis of antimicrobial resistant bacteria. However, an overwhelming space of structural features imp...
Large Language Models Microbial Sensitivity Tests Structure-Activity Relationship Carbocyanines Machine Learning Anti-Bacterial Agents
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Drug repurposing identifies novel Wee1 kinase inhibitors for triple negative breast cancer therapeutics.

European journal of medicinal chemistry Nov 6, 2025
Triple-negative breast cancer (TNBC) is an aggressive subtype of breast cancer with limited treatment options. Wee1 kinase, a critical regulator of the G2/M checkpoint and DNA replication, is a promising therapeutic target. However, dose dependent as...
Humans Female Molecular Docking Simulation Antineoplastic Agents Apoptosis Dose-Response Relationship, Drug Protein-Tyrosine Kinases Drug Repositioning Cell Line, Tumor Triple Negative Breast Neoplasms Cell Proliferation Drug Screening Assays, Antitumor Protein Kinase Inhibitors Structure-Activity Relationship Cell Cycle Proteins Molecular Structure
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Functionally Improved Urease Inhibitors (NBPT): Developed Approaches for Obtaining Environmentally Friendly Derivatives.

Journal of agricultural and food chemistry Nov 3, 2025
Traditional agricultural urease inhibitors encounter a low inhibition efficiency and a short duration of action. Therefore, the typical traditional urease inhibitor -butylthiophosphoric acid triamide (NBPT) was modified by molecular docking and molec...
Molecular Docking Simulation Structure-Activity Relationship Organophosphorus Compounds Urease Fertilizers Molecular Dynamics Simulation Enzyme Inhibitors
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4-Hydroxy-2,5-dihydrothiazole derivatives as a new class of small-molecule antibiotics for MRSA: AI-integrated design, chemical synthesis and biological evaluation.

European journal of medicinal chemistry Oct 16, 2025
Staphylococcus aureus (S. aureus) is one of the most concerned Gram-positive bacteria due to its resistance to the commonly used antibiotics, methicillin. To address the threat of methicillin-resistant S. aureus (MRSA), new classes of antibiotics are...
Thiazoles HEK293 Cells Small Molecule Libraries Dose-Response Relationship, Drug Structure-Activity Relationship Molecular Structure Artificial Intelligence Mice Humans Anti-Bacterial Agents Methicillin-Resistant Staphylococcus aureus Animals Drug Design Microbial Sensitivity Tests
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Accelerated Discovery of : A Potent MALT1 Allosteric Inhibitor for the Treatment of Mature B-Cell Malignancies.

Journal of medicinal chemistry Oct 13, 2025
MALT1 is a key component of the CARD11-BCL10-MALT1 (CBM) complex downstream from BTK on the B-cell receptor signaling pathway. It is a key mediator of NF-κB signaling and considered a potential therapeutic target for several subtypes of non-Hodgkin's...
Mucosa-Associated Lymphoid Tissue Lymphoma Translocation 1 Protein Agammaglobulinaemia Tyrosine Kinase Humans Animals Lymphoma, B-Cell Cell Line, Tumor Computer Simulation Drug Discovery Allosteric Regulation Mice Antineoplastic Agents Structure-Activity Relationship Xenograft Model Antitumor Assays
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Upgrading Reliability in Molecular Property Prediction by Robust Quantification of Uncertainty from Machine Learning Models.

Journal of chemical information and modeling Oct 8, 2025
Reliable methods to quantify the predictive uncertainty of machine learning (ML) models can significantly increase the impact of molecular property prediction and are routinely used in applications like active learning and ML-guided property optimiza...
Uncertainty Machine Learning Reproducibility of Results Structure-Activity Relationship
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Identification of a novel Aurora B inhibitor using the AI-driven drug screening and docking-based traditional screening.

Bioorganic & medicinal chemistry Sep 27, 2025
Aurora B, a subtype of Aurora kinases that functions as a serine/threonine kinase, playing a vital role in the process of mitosis, is often overexpressed in certain tumor cells leading to tumorigenesis and progression. Therefore, the development of s...
Aurora Kinase B Molecular Structure Drug Evaluation, Preclinical Protein Kinase Inhibitors Molecular Docking Simulation Antineoplastic Agents Cell Line, Tumor Drug Screening Assays, Antitumor Structure-Activity Relationship Cell Proliferation Humans Dose-Response Relationship, Drug Machine Learning
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