AIMC Topic: Drug Design

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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 Drug Industry Ligands COVID-19 Drug Treatment Drug Discovery Virtual Reality
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A Specialized and Enhanced Deep Generation Model for Active Molecular Design Targeting Kinases Guided by Affinity Prediction Models and Reinforcement Learning.

Journal of chemical information and modeling Apr 2, 2025
Kinases are critical regulators in numerous cellular processes, and their dysregulation is linked to various diseases, including cancer. Thus, protein kinases have emerged as major drug targets at present, with approximately a quarter to a third of g...
Protein Kinase Inhibitors Models, Molecular Protein Kinases Drug Design Deep Learning
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DiffMC-Gen: A Dual Denoising Diffusion Model for Multi-Conditional Molecular Generation.

Advanced science (Weinheim, Baden-Wurttemberg, Germany) Apr 1, 2025
The precise and efficient design of potential drug molecules with diverse physicochemical properties has long been a critical challenge. In recent years, the emergence of various deep learning-based de novo molecular generation algorithms offered new...
Neural Networks, Computer Drug Design Algorithms Deep Learning
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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...
Cyclin-Dependent Kinase 2 Allosteric Regulation Protein Conformation Protein Kinase Inhibitors Molecular Docking Simulation Deep Learning Ligands Drug Design
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Role of eccentricity based topological descriptors to predict anti-HIV drugs attributes with supervised machine learning algorithms.

Computers in biology and medicine Mar 27, 2025
Chemical graphs are mathematical representations of molecular structures, where atoms are represented as vertices, while chemical bonds are depicted as edges of a graph. The chemical graphs are widely used in cheminformatics to analyze molecular prop...
Supervised Machine Learning Humans Drug Design Machine Learning HIV Infections Algorithms Anti-HIV Agents
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Binding mechanism of inhibitors to DFG-in and DFG-out P38α deciphered using multiple independent Gaussian accelerated molecular dynamics simulations and deep learning.

SAR and QSAR in environmental research Mar 20, 2025
P38α has been identified as a key target for drug design to treat a wide range of diseases. In this study, multiple independent Gaussian accelerated molecular dynamics (GaMD) simulations, deep learning (DL), and the molecular mechanics generalized Bo...
Mitogen-Activated Protein Kinase 14 Molecular Dynamics Simulation Drug Design Quantitative Structure-Activity Relationship Deep Learning Protein Binding
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De novo design of self-assembling peptides with antimicrobial activity guided by deep learning.

Nature materials Mar 14, 2025
Bioinspired materials based on self-assembling peptides are promising for tackling various challenges in biomedical engineering. While contemporary data-driven approaches have led to the discovery of self-assembling peptides with various structures a...
Peptides Microbial Sensitivity Tests Drug Design Mice Deep Learning Anti-Bacterial Agents Animals Antimicrobial Peptides Biofilms
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Molecular Generation for CNS Drug Discovery and Design.

ACS chemical neuroscience Mar 13, 2025
Computational drug design is a rapidly evolving field, especially the latest breakthroughs in generative artificial intelligence (GenAI) to create new compounds. However, the potential of GenAI to address the challenges in designing central nervous s...
Animals Artificial Intelligence Drug Design Blood-Brain Barrier Central Nervous System Agents Humans Drug Discovery
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Exploring the repository of de novo-designed bifunctional antimicrobial peptides through deep learning.

eLife Mar 13, 2025
Antimicrobial peptides (AMPs) are attractive candidates to combat antibiotic resistance for their capability to target biomembranes and restrict a wide range of pathogens. It is a daunting challenge to discover novel AMPs due to their sparse distribu...
Humans Microbial Sensitivity Tests Antiviral Agents Acinetobacter baumannii Antimicrobial Peptides Mice Drug Design Anti-Bacterial Agents Deep Learning Animals
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Harnessing machine learning for rational drug design.

Advances in pharmacology (San Diego, Calif.) Mar 3, 2025
A crucial part of biomedical research is drug discovery, which aims to find and create innovative medical treatments for a range of illnesses. However, there are intrinsic obstacles to the traditional approach of discovering novel medications, includ...
Drug Discovery Animals Humans Drug Design Machine Learning
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