AIMC Topic: Drug Design

Clear Filters Showing 1 to 10 of 582 articles

Ai-driven de novo design of customizable membrane permeable cyclic peptides.

Journal of computer-aided molecular design Aug 9, 2025
Cyclic peptides, prized for their remarkable bioactivity and stability, hold great promise across various fields. Yet, designing membrane-penetrating bioactive cyclic peptides via traditional methods is complex and resource-intensive. To address this...
Cell Membrane Permeability Cell-Penetrating Peptides Artificial Intelligence Drug Design Amino Acid Sequence Peptides, Cyclic Molecular Dynamics Simulation
View on PubMed DOI

Sequence-based virtual screening using transformers.

Nature communications Jul 28, 2025
Protein-ligand interactions play central roles in myriad biological processes and are of key importance in drug design. Deep learning approaches are becoming cost-effective alternatives to high-throughput experimental methods for ligand identificatio...
Humans Drug Design Drug Evaluation, Preclinical Amino Acid Sequence Ligands Deep Learning Protein Binding Protein Kinase Inhibitors Proto-Oncogene Proteins c-abl Protein Conformation ErbB Receptors
View on PubMed DOI

Augmenting MACCS Keys with Persistent Homology Fingerprints for Protein-Ligand Binding Classification.

Journal of chemical information and modeling Jul 25, 2025
Machine learning has become an essential tool in computational drug design, enabling models to uncover patterns in molecular data and predict protein-ligand interactions. This study introduces a novel approach by integrating persistence images with M...
Neural Networks, Computer Drug Design Proteins Ligands Protein Binding Cheminformatics Machine Learning
View on PubMed DOI

Artificial intelligence-driven computational methods for antibody design and optimization.

mAbs Jul 18, 2025
Antibodies play a crucial role in our immune system. Their ability to bind to and neutralize pathogens opens opportunities to develop antibodies for therapeutic and diagnostic use. Computational methods capable of designing antibodies for a target an...
Antibodies Protein Engineering Artificial Intelligence Animals Drug Design Computational Biology Humans
View on PubMed DOI

In Silico Design and Analysis of Cyanobacterial Pseudo Natural Products.

Journal of natural products Jul 16, 2025
Marine cyanobacteria produce natural products (NPs) with potent and selective bioactivity against a broad range of diseases. However, like many NPs, most exhibit poor drug-like physicochemical properties, and the discovery of structurally novel NPs i...
Molecular Structure Drug Design Biological Products Computer Simulation Cyanobacteria
View on PubMed DOI

Antimicrobial Peptides Design Using Deep Learning and Rational Modifications: Activity in Bacteria, Candida albicans, and Cancer Cells.

Current microbiology Jul 11, 2025
Resistance to antimicrobial agents has become a global threat, estimated to cause 10-million deaths annually by 2050. Antimicrobial peptides are emerging as an alternative and offer advantages over traditional antibiotics. Antimicrobial peptides gene...
Microbial Sensitivity Tests Cell Line, Tumor Bacteria Candida albicans Antineoplastic Agents Deep Learning Anti-Bacterial Agents Drug Design Pseudomonas aeruginosa Staphylococcus aureus Antimicrobial Peptides MCF-7 Cells Humans
View on PubMed DOI

Generative Deep Learning for de Novo Drug Design─A Chemical Space Odyssey.

Journal of chemical information and modeling Jul 9, 2025
In recent years, generative deep learning has emerged as a transformative approach in drug design, promising to explore the vast chemical space and generate novel molecules with desired biological properties. This perspective examines the challenges ...
Humans Deep Learning Small Molecule Libraries Drug Design Drug Discovery
View on PubMed DOI

Linker-GPT: design of Antibody-drug conjugates linkers with molecular generators and reinforcement learning.

Scientific reports Jul 1, 2025
The stability and therapeutic efficacy of antibody-drug conjugates (ADCs) are critically determined by the chemical linkers that connect the antibody to the cytotoxic payload, which is a key factor influencing drug release, plasma stability, and off-...
Immunoconjugates Drug Design Deep Learning Humans
View on PubMed DOI

Scaffold Hopping with Generative Reinforcement Learning.

Journal of chemical information and modeling Jun 26, 2025
Scaffold hopping-the design of novel scaffolds for existing lead candidates-is a multifaceted and nontrivial task, for medicinal chemists and computational approaches alike. Generative reinforcement learning can iteratively optimize desirable propert...
Machine Learning Drug Design Models, Molecular
View on PubMed DOI

Quantum-inspired computational drug design for phytopharmaceuticals: a herbal holography analysis.

Journal of molecular modeling Jun 13, 2025
CONTEXT: Modern medication discovery is undergoing a paradigm change at the junction of herbal pharmacology with computational modeling informed by quantum theory. Herbal compounds, which have often been considered as complex and poorly understood en...
Phytochemicals Quantum Theory Computer Simulation Holography Drug Design Humans Algorithms
View on PubMed DOI
Popular Topics
Recent Journals