AIMC Topic: Ligands

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Explainable artificial intelligence-assisted virtual screening and bioinformatics approaches for effective bioactivity prediction of phenolic cyclooxygenase-2 (COX-2) inhibitors using PubChem molecular fingerprints.

Molecular diversity Jan 10, 2024
Cyclooxygenase-2 (COX-2) inhibitors are nonsteroidal anti-inflammatory drugs that treat inflammation, pain and fever. This study determined the interaction mechanisms of COX-2 inhibitors and the molecular properties needed to design new drug candidat...
Phenols Molecular Dynamics Simulation Molecular Docking Simulation Artificial Intelligence Computational Biology Machine Learning Cyclooxygenase 2 Inhibitors Cyclooxygenase 2 Ligands Hydrophobic and Hydrophilic Interactions
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Fingerprinting Interactions between Proteins and Ligands for Facilitating Machine Learning in Drug Discovery.

Biomolecules Jan 5, 2024
Molecular recognition is fundamental in biology, underpinning intricate processes through specific protein-ligand interactions. This understanding is pivotal in drug discovery, yet traditional experimental methods face limitations in exploring the va...
Quantitative Structure-Activity Relationship Drug Discovery Binding Sites Machine Learning Ligands
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Harnessing deep learning for enhanced ligand docking.

Trends in pharmacological sciences Dec 30, 2023
Ligand docking (LD), a technology for predicting protein-ligand (PL)-binding conformations and strengths, plays key roles in virtual screening (VS). However, the accuracy and speed of current LD methodologies remain suboptimal. Here, we discuss how d...
Deep Learning Proteins Humans Protein Binding Ligands Molecular Docking Simulation Protein Conformation
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Advances in machine intelligence-driven virtual screening approaches for big-data.

Medicinal research reviews Dec 21, 2023
Virtual screening (VS) is an integral and ever-evolving domain of drug discovery framework. The VS is traditionally classified into ligand-based (LB) and structure-based (SB) approaches. Machine intelligence or artificial intelligence has wide applic...
Ligands Algorithms Drug Discovery Artificial Intelligence Humans
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Enhancing Opioid Bioactivity Predictions through Integration of Ligand-Based and Structure-Based Drug Discovery Strategies with Transfer and Deep Learning Techniques.

The journal of physical chemistry. B Dec 11, 2023
The opioid epidemic has cast a shadow over public health, necessitating immediate action to address its devastating consequences. To effectively combat this crisis, it is crucial to discover better opioid drugs with reduced addiction potential. Artif...
Analgesics, Opioid Ligands Artificial Intelligence Drug Discovery Deep Learning
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Prediction of interactions between cell surface proteins by machine learning.

Proteins Dec 5, 2023
Cells detect changes in their external environments or communicate with each other through proteins on their surfaces. These cell surface proteins form a complicated network of interactions in order to fulfill their functions. The interactions betwee...
Humans Machine Learning Immunoglobulins Ligands Membrane Proteins Amino Acid Sequence
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From Proteins to Ligands: Decoding Deep Learning Methods for Binding Affinity Prediction.

Journal of chemical information and modeling Nov 20, 2023
Accurate in silico prediction of protein-ligand binding affinity is important in the early stages of drug discovery. Deep learning-based methods exist but have yet to overtake more conventional methods such as giga-docking largely due to their lack o...
Ligands Neural Networks, Computer Protein Binding Proteins Deep Learning
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The Impact of Data on Structure-Based Binding Affinity Predictions Using Deep Neural Networks.

International journal of molecular sciences Nov 9, 2023
Artificial intelligence (AI) has gained significant traction in the field of drug discovery, with deep learning (DL) algorithms playing a crucial role in predicting protein-ligand binding affinities. Despite advancements in neural network architectur...
Protein Binding Artificial Intelligence Ligands Neural Networks, Computer Algorithms
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Equivariant Flexible Modeling of the Protein-Ligand Binding Pose with Geometric Deep Learning.

Journal of chemical theory and computation Nov 8, 2023
Flexible modeling of the protein-ligand complex structure is a fundamental challenge for in silico drug development. Recent studies have improved commonly used docking tools by incorporating extra-deep learning-based steps. However, such strategies l...
Molecular Docking Simulation Protein Conformation Proteins Deep Learning Ligands Protein Binding
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Genetically encoded multimeric tags for subcellular protein localization in cryo-EM.

Nature methods Nov 6, 2023
Cryo-electron tomography (cryo-ET) allows for label-free high-resolution imaging of macromolecular assemblies in their native cellular context. However, the localization of macromolecules of interest in tomographic volumes can be challenging. Here we...
Ligands Cryoelectron Microscopy Organelles Electron Microscope Tomography Humans Neural Networks, Computer
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