AIMC Topic: 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...
Drug Delivery Systems Animals Drug Design Machine Learning Computer Simulation Biomimetic Materials Cell-Penetrating Peptides Humans Artificial Intelligence
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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...
Humans Artificial Intelligence Machine Learning Drug Development Pharmaceutical Research Drug Design Drug Discovery
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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 Computer Simulation Drug Discovery Rats Dose-Response Relationship, Drug Animals Drug Design
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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...
Ligands Small Molecule Libraries Artificial Intelligence Machine Learning Molecular Structure Drug Evaluation, Preclinical Drug Design Humans
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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...
Computational Biology Machine Learning Drug Design Algorithms Drug Discovery
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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...
Drug Discovery Computational Biology Diffusion Algorithms Drug Design Artificial Intelligence
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Rational design of potent phosphopeptide binders to endocrine Snk PBD domain by integrating machine learning optimization, molecular dynamics simulation, binding energetics rescoring, and in vitro affinity assay.

European biophysics journal : EBJ Nov 29, 2024
Human Snk is an evolutionarily conserved serine/threonine kinase essential for the maintenance of endocrine stability. The protein consists of a N-terminal catalytic domain and a C-terminal polo-box domain (PBD) that determines subcellular localizati...
Phosphopeptides Protein Serine-Threonine Kinases Protein Domains Drug Design Amino Acid Sequence Molecular Dynamics Simulation Protein Binding Thermodynamics Humans Machine Learning
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Integrating machine learning and multitargeted drug design to combat antimicrobial resistance: a systematic review.

Journal of drug targeting Nov 26, 2024
Antimicrobial resistance (AMR) is a critical global health challenge, undermining the efficacy of antimicrobial drugs against microorganisms like bacteria, fungi and viruses. Multidrug resistance (MDR) arises when microorganisms become resistant to m...
Enterobacteriaceae Anti-Bacterial Agents Humans Drug Design Machine Learning Drug Resistance, Multiple, Bacterial
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Integrated machine learning and physics-based methods assisted de novo design of Fatty Acyl-CoA synthase inhibitors.

Expert opinion on drug discovery Nov 25, 2024
BACKGROUND: Tuberculosis is an infectious disease that has become endemic worldwide. The causative bacteria (Mtb) is targeted via several exciting drug targets. One newly discovered target is the Fatty Acyl-CoA synthase, which plays a significant ro...
Lipid Metabolism Tuberculosis Enzyme Inhibitors Coenzyme A Ligases Mycobacterium tuberculosis Molecular Docking Simulation Drug Design Antitubercular Agents Humans Machine Learning Algorithms
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Drug Discovery in the Age of Artificial Intelligence: Transformative Target-Based Approaches.

International journal of molecular sciences Nov 14, 2024
The complexities inherent in drug development are multi-faceted and often hamper accuracy, speed and efficiency, thereby limiting success. This review explores how recent developments in machine learning (ML) are significantly impacting target-based ...
Neural Networks, Computer Artificial Intelligence Machine Learning Humans Drug Discovery Deep Learning Algorithms Drug Design
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