AIMC Topic: Drug Discovery

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Machine Learning-Driven Discovery of Structurally Related Natural Products as Activators of the Cardiac Calcium Pump SERCA2a.

ChemMedChem Feb 6, 2025
A key molecular dysfunction in heart failure is the reduced activity of the cardiac sarcoplasmic reticulum Ca-ATPase (SERCA2a) in cardiac muscle cells. Reactivating SERCA2a improves cardiac function in heart failure models, making it a validated targ...
Mice Dose-Response Relationship, Drug Animals Drug Discovery Molecular Structure Calcium Sarcoplasmic Reticulum Calcium-Transporting ATPases Biological Products Structure-Activity Relationship Machine Learning
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Artificial Intelligence in Natural Product Drug Discovery: Current Applications and Future Perspectives.

Journal of medicinal chemistry Feb 6, 2025
Drug discovery, a multifaceted process from compound identification to regulatory approval, historically plagued by inefficiencies and time lags due to limited data utilization, now faces urgent demands for accelerated lead compound identification. I...
Artificial Intelligence Humans Deep Learning Machine Learning Drug Discovery Biological Products
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CaBind_MCNN: Identifying Potential Calcium Channel Blocker Targets by Predicting Calcium-Binding Sites in Ion Channels and Ion Transporters Using Protein Language Models and Multiscale Feature Extraction.

Journal of chemical information and modeling Feb 6, 2025
Calcium ions (Ca) are crucial for various physiological processes, including neurotransmission and cardiac function. Dysregulation of Ca homeostasis can lead to serious health conditions such as cardiac arrhythmias and hypertension. Ion channels and ...
Calcium Channel Blockers Binding Sites Ion Channels Drug Discovery Calcium Humans Neural Networks, Computer
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CL-GNN: Contrastive Learning and Graph Neural Network for Protein-Ligand Binding Affinity Prediction.

Journal of chemical information and modeling Feb 6, 2025
In the realm of drug discovery and design, the accurate prediction of protein-ligand binding affinity is of paramount importance as it underpins the functional interactions within biological systems. This study introduces a novel self-supervised lear...
Neural Networks, Computer Machine Learning Graph Neural Networks Proteins Ligands Drug Discovery Protein Binding
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Discovery of TRPV4-Targeting Small Molecules with Anti-Influenza Effects Through Machine Learning and Experimental Validation.

International journal of molecular sciences Feb 6, 2025
Transient receptor potential vanilloid 4 (TRPV4) is a calcium-permeable cation channel critical for maintaining intracellular Ca homeostasis and is essential in regulating immune responses, metabolic processes, and signal transduction. Recent studies...
Orthomyxoviridae Infections Molecular Docking Simulation Influenza A virus Influenza, Human Drug Discovery TRPV Cation Channels Small Molecule Libraries Humans Antiviral Agents Machine Learning Mice Animals
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Future prospective of AI in drug discovery.

Advances in pharmacology (San Diego, Calif.) Feb 6, 2025
Drug discovery and development is very expensive and long with an inferior success rate. It is quite inefficient and costly due to huge R&D costs and lower productivity in pharmaceutical industries, to discover effective drugs and their development. ...
Drug Discovery Drug Development Algorithms Humans Animals Artificial Intelligence
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Deep learning: A game changer in drug design and development.

Advances in pharmacology (San Diego, Calif.) Feb 6, 2025
The lengthy and costly drug discovery process is transformed by deep learning, a subfield of artificial intelligence. Deep learning technologies expedite the procedure, increasing treatment success rates and speeding life-saving procedures. Deep lear...
Deep Learning Drug Development Drug Design Drug Discovery Humans Animals
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Protein ligand structure prediction: From empirical to deep learning approaches.

Current opinion in structural biology Feb 5, 2025
Protein-ligand structure prediction methods, aiming to predict the three-dimensional complex structure and binding energy of a compound and target protein, are essential in many structure-based drug discovery pipelines, including virtual screening an...
Computational Biology Proteins Deep Learning Protein Binding Protein Conformation Models, Molecular Ligands Drug Discovery
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ABIET: An explainable transformer for identifying functional groups in biological active molecules.

Computers in biology and medicine Feb 1, 2025
Recent advancements in deep learning have revolutionized the field of drug discovery, with Transformer-based models emerging as powerful tools for molecular design and property prediction. However, the lack of explainability in such models remains a ...
Humans Deep Learning Drug Discovery
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Artificial Intelligence in Retrosynthesis Prediction and its Applications in Medicinal Chemistry.

Journal of medicinal chemistry Jan 30, 2025
Retrosynthesis is a strategy to analyze the synthetic routes for target molecules in medicinal chemistry. However, traditional retrosynthesis predictions performed by chemists and rule-based expert systems struggle to adapt to the vast chemical space...
Drug Discovery Humans Chemistry, Pharmaceutical Artificial Intelligence
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