AIMC Topic: Ligands

Clear Filters Showing 21 to 30 of 634 articles

Virtual reality in drug design: Benefits, applications and industrial perspectives.

Current opinion in structural biology Apr 7, 2025
Virtual reality (VR) is a tool which has transformative potential in domains which involve the visualization of complex 3D data such as structure-based drug design (SBDD), where it offers new ways to visualize and manipulate complex molecular structu...
SARS-CoV-2 Molecular Docking Simulation Drug Design Humans COVID-19 Ligands COVID-19 Drug Treatment Drug Industry Drug Discovery Virtual Reality
View on PubMed DOI

Persistent Directed Flag Laplacian (PDFL)-Based Machine Learning for Protein-Ligand Binding Affinity Prediction.

Journal of chemical theory and computation Apr 5, 2025
Directionality in molecular and biomolecular networks plays an important role in the accurate representation of the complex, dynamic, and asymmetrical nature of interactions present in protein-ligand binding, signal transduction, and biological pathw...
Machine Learning Protein Binding Proteins Ligands
View on PubMed DOI

Can Deep Learning Blind Docking Methods be Used to Predict Allosteric Compounds?

Journal of chemical information and modeling Apr 1, 2025
Allosteric compounds offer an alternative mode of inhibition to orthosteric compounds with opportunities for selectivity and noncompetition. Structure-based drug design (SBDD) of allosteric compounds introduces complications compared to their orthost...
Ligands Protein Conformation Cyclin-Dependent Kinase 2 Allosteric Regulation Molecular Docking Simulation Protein Kinase Inhibitors Drug Design Deep Learning
View on PubMed DOI

Atomic context-conditioned protein sequence design using LigandMPNN.

Nature methods Mar 28, 2025
Protein sequence design in the context of small molecules, nucleotides and metals is critical to enzyme and small-molecule binder and sensor design, but current state-of-the-art deep-learning-based sequence design methods are unable to model nonprote...
Proteins Models, Molecular Amino Acid Sequence Deep Learning Protein Binding Protein Conformation Ligands Crystallography, X-Ray
View on PubMed DOI

Leveraging Transfer Learning for Predicting Protein-Small-Molecule Interaction Predictions.

Journal of chemical information and modeling Mar 24, 2025
A complex web of intermolecular interactions defines and regulates biological processes. Understanding this web has been particularly challenging because of the sheer number of actors in biological systems: ∼10 proteins in a typical human cell offer ...
Neural Networks, Computer Machine Learning Humans Ligands Small Molecule Libraries Protein Binding Proteins
View on PubMed DOI

Developing predictive models for µ opioid receptor binding using machine learning and deep learning techniques.

Experimental biology and medicine (Maywood, N.J.) Mar 19, 2025
Opioids exert their analgesic effect by binding to the µ opioid receptor (MOR), which initiates a downstream signaling pathway, eventually inhibiting pain transmission in the spinal cord. However, current opioids are addictive, often leading to overd...
Support Vector Machine Deep Learning Humans Ligands Structure-Activity Relationship Analgesics, Opioid Protein Binding Receptors, Opioid, mu Machine Learning
View on PubMed DOI

Artificial Intelligence: A New Tool for Structure-Based G Protein-Coupled Receptor Drug Discovery.

Biomolecules Mar 17, 2025
Understanding protein structures can facilitate the development of therapeutic drugs. Traditionally, protein structures have been determined through experimental approaches such as X-ray crystallography, NMR spectroscopy, and cryo-electron microscopy...
Ligands Protein Conformation Drug Discovery Humans Computational Biology Artificial Intelligence Receptors, G-Protein-Coupled Algorithms Molecular Docking Simulation
View on PubMed DOI

Computational discovery of novel PI3KC2α inhibitors using structure-based pharmacophore modeling, machine learning and molecular dynamic simulation.

Journal of molecular graphics & modelling Mar 15, 2025
PI3KC2α is a lipid kinase associated with cancer metastasis and thrombosis. In this study, we present a novel computational workflow integrating structure-based pharmacophore modeling, machine learning (ML), and molecular dynamics (MD) simulations to...
Pharmacophore Protein Kinase Inhibitors Phosphoinositide-3 Kinase Inhibitors Molecular Dynamics Simulation Ligands Machine Learning Molecular Docking Simulation Humans Protein Binding Phosphatidylinositol 3-Kinases Drug Discovery
View on PubMed DOI

Rapid traversal of vast chemical space using machine learning-guided docking screens.

Nature computational science Mar 13, 2025
The accelerating growth of make-on-demand chemical libraries provides unprecedented opportunities to identify starting points for drug discovery with virtual screening. However, these multi-billion-scale libraries are challenging to screen, even for ...
Ligands Small Molecule Libraries Drug Discovery Receptors, G-Protein-Coupled Humans Algorithms Molecular Docking Simulation Machine Learning
View on PubMed DOI

Join Persistent Homology (JPH)-Based Machine Learning for Metalloprotein-Ligand Binding Affinity Prediction.

Journal of chemical information and modeling Mar 13, 2025
With the crucial role of metalloproteins in respiration, oxidative stress protection, photosynthesis, and drug metabolism, the design and discovery of drugs that can target metalloproteins are extremely important. Recently, enormous potential has bee...
Machine Learning Metalloproteins Protein Binding Ligands
View on PubMed DOI
Popular Topics
Recent Journals