AIMC Topic: Drug Discovery

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Drug-target interaction/affinity prediction: Deep learning models and advances review.

Computers in biology and medicine Sep 1, 2025
Drug discovery remains a slow and expensive process that involves many steps, from detecting the target structure to obtaining approval from the Food and Drug Administration (FDA), and is often riddled with safety concerns. Accurate prediction of how...
Deep Learning Pharmaceutical Preparations Humans Drug Discovery
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Role of artificial intelligence in cancer drug discovery and development.

Cancer letters Sep 1, 2025
The role of artificial intelligence (AI) in cancer drug discovery and development has garnered significant attention due to its potential to transform the traditionally time-consuming and expensive processes involved in bringing new therapies to mark...
Deep Learning Drug Development Drug Discovery Antineoplastic Agents Humans Artificial Intelligence Neoplasms Drug Design Machine Learning
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DGMM: A Deep Learning-Genetic Algorithm Framework for Efficient Lead Optimization in Drug Discovery.

Journal of chemical information and modeling Aug 11, 2025
Lead optimization in drug discovery faces the dual challenge of maintaining structural diversity while preserving core molecular features and optimizing the balance between biological activity and drug-like properties. To address these challenges, we...
Deep Learning Genetic Algorithms Algorithms Drug Discovery Humans
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Autoparty: Machine Learning-Guided Visual Inspection of Molecular Docking Results.

Journal of chemical information and modeling Aug 11, 2025
Human inspection of potential drug compounds is crucial in the virtual drug screening pipeline. However, there is a pressing need to accelerate this process, as the number of molecules humans can realistically examine is extremely limited relative to...
Humans Machine Learning Drug Discovery Molecular Docking Simulation
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AI Drug Discovery: Expanding the Horizons of Infectious Disease Therapeutics.

ACS infectious diseases Aug 8, 2025
Drug discovery and development for infectious diseases has transformed from phenotypic screening to rational design, and now embracing artificial intelligence (AI) to accelerate and optimize therapeutic development. We describe our use of AI to analy...
Humans Drug Discovery Drug Development Artificial Intelligence Communicable Diseases
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A Unified Explanation for Drug Repurposing and Pharmacological Pleiotropy Based on Classical and Statistical Thermodynamics.

Pharmacology research & perspectives Aug 1, 2025
Drug repurposing is an authentic, emerging, and growing aspect of drug development when the demand for new therapeutic solutions is high. Many repurposed drugs have been discovered by serendipity or a non-ordered process driven by chance and sharp ob...
Drug Discovery Drug Repositioning Thermodynamics Humans Animals
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Discovery of novel potential 11β-HSD1 inhibitors through combining deep learning, molecular modeling, and bio-evaluation.

Molecular diversity Aug 1, 2025
11β-Hydroxysteroid dehydrogenase type 1 (11β-HSD1) has been shown to play an important role in the treatment of impaired glucose tolerance, insulin resistance, dyslipidemia, and obesity and is a promising drug target. In this study, we built a gated ...
Enzyme Inhibitors 11-beta-Hydroxysteroid Dehydrogenase Type 1 Models, Molecular Molecular Dynamics Simulation Humans Drug Discovery Molecular Docking Simulation Deep Learning
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Enhancing PI3Kγ inhibitor discovery: a machine learning-based virtual screening approach integrating pharmacophores, docking, and molecular descriptors.

Molecular diversity Aug 1, 2025
PI3Kγ is a lipid kinase that is expressed primarily in leukocytes and plays a significant role in tumors, inflammation, and autoimmune diseases. Consequently, considerable attention has been given to the development of pharmacological inhibitors of P...
Humans Molecular Docking Simulation Drug Discovery Class Ib Phosphatidylinositol 3-Kinase Machine Learning Protein Kinase Inhibitors Bayes Theorem Phosphoinositide-3 Kinase Inhibitors Drug Evaluation, Preclinical
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Decoding virulence and resistance in Klebsiella pneumoniae: Pharmacological insights, immunological dynamics, and in silico therapeutic strategies.

Microbial pathogenesis Aug 1, 2025
Klebsiella pneumoniae (K. pneumoniae) has become a serious global health concern due to its rising virulence and antibiotic resistance. As one of the leading members of ESKAPE pathogens, it plays a major role in a wide range of infections that cause ...
beta-Lactamases Immune Evasion Bacterial Vaccines Anti-Bacterial Agents Virulence Factors Drug Resistance, Bacterial Drug Resistance, Multiple, Bacterial Virulence Computer Simulation Klebsiella pneumoniae Humans Drug Discovery Klebsiella Infections
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In silico discovery of novel compounds for FAK activation using virtual screening, AI-based prediction, and molecular dynamics.

Computational biology and chemistry Aug 1, 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...
Focal Adhesion Protein-Tyrosine Kinases Molecular Docking Simulation Molecular Structure Molecular Dynamics Simulation Drug Discovery Humans Artificial Intelligence Drug Evaluation, Preclinical Protein Kinase Inhibitors
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