AIMC Topic: Drug Design

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PharmRL: pharmacophore elucidation with deep geometric reinforcement learning.

BMC biology Dec 31, 2024
BACKGROUND: Molecular interactions between proteins and their ligands are important for drug design. A pharmacophore consists of favorable molecular interactions in a protein binding site and can be utilized for virtual screening. Pharmacophores are ...
Deep Learning Proteins Binding Sites Pharmacophore Ligands Humans Algorithms Drug Design
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AI-directed formulation strategy design initiates rational drug development.

Journal of controlled release : official journal of the Controlled Release Society Dec 26, 2024
Rational drug development would be impossible without selecting the appropriate formulation route. However, pharmaceutical scientists often rely on limited personal experiences to perform trial-and-error tests on diverse formulation strategies. Such ...
Drug Design Humans Drug Development Artificial Intelligence Chemistry, Pharmaceutical
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Accelerating antimicrobial peptide design: Leveraging deep learning for rapid discovery.

PloS one Dec 20, 2024
Antimicrobial peptides (AMPs) are excellent at fighting many different infections. This demonstrates how important it is to make new AMPs that are even better at eliminating infections. The fundamental transformation in a variety of scientific discip...
Antimicrobial Peptides Drug Discovery Deep Learning Humans Escherichia coli Anti-Bacterial Agents Machine Learning Microbial Sensitivity Tests Neural Networks, Computer Antimicrobial Cationic Peptides Drug Design
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Strategies for the design of biomimetic cell-penetrating peptides using AI-driven in silico tools for drug delivery.

Biomaterials advances Dec 16, 2024
Cell-penetrating peptides (CPP) have gained rapid attention over the last 25 years; this is attributed to their versatility, customisation, and 'Trojan horse' delivery that evades the immune system. However, the current CPP rational design process is...
Cell-Penetrating Peptides Drug Design Biomimetic Materials Artificial Intelligence Machine Learning Drug Delivery Systems Humans Computer Simulation Animals
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Generative AI: driving productivity and scientific breakthroughs in pharmaceutical R&D.

Drug discovery today Dec 13, 2024
The rapid advancement of generative artificial intelligence (AI) is reshaping pharmaceutical research and development (R&D), offering opportunities across drug discovery and development. Generative AI (GenAI) enhances productivity by enabling virtual...
Machine Learning Drug Design Drug Development Pharmaceutical Research Drug Discovery Humans Artificial Intelligence
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Toward Dose Prediction at Point of Design.

Journal of medicinal chemistry Dec 12, 2024
Human dose prediction (HDP) is a useful tool for compound optimization in preclinical drug discovery. We describe here our exclusively in silico HDP strategy to triage compound designs for synthesis and experimental profiling. Our goal is a model tha...
Humans Machine Learning Dose-Response Relationship, Drug Drug Design Computer Simulation Animals Drug Discovery Rats
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Combined usage of ligand- and structure-based virtual screening in the artificial intelligence era.

European journal of medicinal chemistry Dec 10, 2024
Drug design has always been pursuing techniques with time- and cost-benefits. Virtual screening, generally classified as ligand-based (LBVS) and structure-based (SBVS) approaches, could identify active compounds in the large chemical library to reduc...
Machine Learning Drug Design Molecular Structure Humans Artificial Intelligence Small Molecule Libraries Drug Evaluation, Preclinical Ligands
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De Novo Drug Design by Multi-Objective Path Consistency Learning With Beam A Search.

IEEE/ACM transactions on computational biology and bioinformatics Dec 10, 2024
Generating high-quality and drug-like molecules from scratch within the expansive chemical space presents a significant challenge in the field of drug discovery. In prior research, value-based reinforcement learning algorithms have been employed to g...
Algorithms Drug Design Computational Biology Drug Discovery Machine Learning
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Diffusing on Two Levels and Optimizing for Multiple Properties: A Novel Approach to Generating Molecules With Desirable Properties.

IEEE/ACM transactions on computational biology and bioinformatics Dec 10, 2024
In the past decade, Artificial Intelligence (AI) driven drug design and discovery has been a hot research topic in the AI area, where an important branch is molecule generation by generative models, from GAN-based models and VAE-based models to the l...
Computational Biology Diffusion Algorithms Drug Design Artificial Intelligence Drug Discovery
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Generative adversarial network (GAN) model-based design of potent SARS-CoV-2 M inhibitors using the electron density of ligands and 3D binding pockets: insights from molecular docking, dynamics simulation, and MM-GBSA analysis.

Molecular diversity Nov 30, 2024
Deep learning-based generative adversarial network (GAN) frameworks have recently been developed to expedite the drug discovery process. These models generate novel molecules from scratch and validate them through molecular docking simulation to iden...
Antiviral Agents Protein Binding Molecular Dynamics Simulation Drug Design Deep Learning Protease Inhibitors Coronavirus 3C Proteases Generative Adversarial Networks COVID-19 Drug Treatment Binding Sites Ligands Humans COVID-19 SARS-CoV-2 Molecular Docking Simulation
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