AIMC Topic: Drug Design

Clear Filters Showing 21 to 30 of 559 articles

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 Kinases Protein Kinase Inhibitors Deep Learning Models, Molecular Drug Design
View on PubMed DOI

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...
Algorithms Drug Design Deep Learning Neural Networks, Computer
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...
Protein Kinase Inhibitors Cyclin-Dependent Kinase 2 Ligands Drug Design Protein Conformation Molecular Docking Simulation Deep Learning Allosteric Regulation
View on PubMed DOI

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 Machine Learning Algorithms HIV Infections Anti-HIV Agents Drug Design Humans
View on PubMed DOI

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...
Quantitative Structure-Activity Relationship Mitogen-Activated Protein Kinase 14 Deep Learning Protein Binding Drug Design Molecular Dynamics Simulation
View on PubMed DOI

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 Drug Design Drug Discovery Central Nervous System Agents Artificial Intelligence Blood-Brain Barrier Humans
View on PubMed DOI

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...
Animals Drug Design Humans Anti-Bacterial Agents Antiviral Agents Mice Acinetobacter baumannii Deep Learning Microbial Sensitivity Tests Antimicrobial Peptides
View on PubMed DOI

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...
Animals Humans Drug Design Drug Discovery Machine Learning
View on PubMed DOI

Targeting Bacterial RNA Polymerase: Harnessing Simulations and Machine Learning to Design Inhibitors for Drug-Resistant Pathogens.

Biochemistry Feb 27, 2025
The increase in antimicrobial resistance presents a major challenge in treating bacterial infections, underscoring the need for innovative drug discovery approaches and novel inhibitors. Bacterial RNA polymerase (RNAP) has emerged as a crucial target...
Anti-Bacterial Agents Drug Resistance, Bacterial Bacteria Bacterial Proteins Drug Design Humans Machine Learning DNA-Directed RNA Polymerases Molecular Dynamics Simulation Enzyme Inhibitors
View on PubMed DOI

Emerging horizons of AI in pharmaceutical research.

Advances in pharmacology (San Diego, Calif.) Feb 16, 2025
Artificial Intelligence (AI) has revolutionized drug discovery by enhancing data collection, integration, and predictive modeling across various critical stages. It aggregates vast biological and chemical data, including genomic information, protein ...
Drug Design Humans Machine Learning Quantitative Structure-Activity Relationship Drug Discovery Pharmaceutical Research Artificial Intelligence Animals
View on PubMed DOI
Popular Topics
Recent Journals