AIMC Topic: Drug Discovery

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DO-GMA: An End-to-End Drug-Target Interaction Identification Framework with a Depthwise Overparameterized Convolutional Network and the Gated Multihead Attention Mechanism.

Journal of chemical information and modeling Jan 28, 2025
Identification of potential drug-target interactions (DTIs) is a crucial step in drug discovery and repurposing. Although deep learning effectively deciphers DTIs, most deep learning-based methods represent drug features from only a single perspectiv...
Neural Networks, Computer Deep Learning Drug Discovery Proteins
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MAI-TargetFisher: A proteome-wide drug target prediction method synergetically enhanced by artificial intelligence and physical modeling.

Acta pharmacologica Sinica Jan 27, 2025
Computational target identification plays a pivotal role in the drug development process. With the significant advancements of deep learning methods for protein structure prediction, the structural coverage of human proteome has increased substantial...
Humans Drug Discovery Proteins Proteome Databases, Protein Artificial Intelligence Binding Sites Algorithms
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Transformer Decoder Learns from a Pretrained Protein Language Model to Generate Ligands with High Affinity.

Journal of chemical information and modeling Jan 27, 2025
The drug discovery process can be significantly accelerated by using deep learning methods to suggest molecules with druglike features and, more importantly, that are good candidates to bind specific proteins of interest. We present a novel deep lear...
Protein Binding Proteins Ligands Drug Discovery Models, Molecular Deep Learning
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Unlocking Antimicrobial Peptides: In Silico Proteolysis and Artificial Intelligence-Driven Discovery from Cnidarian Omics.

Molecules (Basel, Switzerland) Jan 25, 2025
Overcoming the growing challenge of antimicrobial resistance (AMR), which affects millions of people worldwide, has driven attention for the exploration of marine-derived antimicrobial peptides (AMPs) for innovative solutions. Cnidarians, such as cor...
Drug Discovery Computer Simulation Proteolysis Antimicrobial Peptides Animals Artificial Intelligence Cnidaria Anti-Bacterial Agents
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Alzheimer's Disease: Exploring Pathophysiological Hypotheses and the Role of Machine Learning in Drug Discovery.

International journal of molecular sciences Jan 24, 2025
Alzheimer's disease (AD) is a major neurodegenerative dementia, with its complex pathophysiology challenging current treatments. Recent advancements have shifted the focus from the traditionally dominant amyloid hypothesis toward a multifactorial und...
Animals tau Proteins Drug Discovery Humans Amyloid beta-Peptides Machine Learning Alzheimer Disease
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MMPD-DTA: Integrating Multi-Modal Deep Learning with Pocket-Drug Graphs for Drug-Target Binding Affinity Prediction.

Journal of chemical information and modeling Jan 20, 2025
Predicting drug-target binding affinity (DTA) is a crucial task in drug discovery research. Recent studies have demonstrated that pocket features and interactions between targets and drugs significantly improve the understanding of DTA. However, chal...
Humans Drug Discovery Proteins Pharmaceutical Preparations Binding Sites Deep Learning Protein Binding
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Artificial intelligence in drug development.

Nature medicine Jan 20, 2025
Drug development is a complex and time-consuming endeavor that traditionally relies on the experience of drug developers and trial-and-error experimentation. The advent of artificial intelligence (AI) technologies, particularly emerging large languag...
Drug Discovery Drug Development Humans Artificial Intelligence
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An in-depth review of AI-powered advancements in cancer drug discovery.

Biochimica et biophysica acta. Molecular basis of disease Jan 19, 2025
The convergence of artificial intelligence (AI) and genomics is redefining cancer drug discovery by facilitating the development of personalized and effective therapies. This review examines the transformative role of AI technologies, including deep ...
Deep Learning Genomics Drug Discovery Antineoplastic Agents Precision Medicine Neoplasms Humans Artificial Intelligence
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Exploring a new paradigm for serum-accessible component rules of natural medicines using machine learning and development and validation of a direct predictive model.

International journal of pharmaceutics Jan 16, 2025
In the field of pharmaceutical research, Lipinski's Rule of Five (RO5) was once widely regarded as the prevailing standard for the development of novel drugs. Despite the fact that an increasing number of recently approved drugs no longer adhere to t...
Humans Reproducibility of Results Drug Discovery Machine Learning Biological Products Animals
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Applications of Machine Learning Approaches for the Discovery of SARS-CoV-2 PLpro Inhibitors.

Journal of chemical information and modeling Jan 16, 2025
The global impact of SARS-CoV-2 highlights the need for treatments beyond vaccination, given the limited availability of effective medications. While Pfizer introduced , an FDA-approved antiviral targeting the SARS-CoV-2 main protease (Mpro), this st...
Antiviral Agents Machine Learning COVID-19 Drug Treatment SARS-CoV-2 Molecular Docking Simulation Small Molecule Libraries High-Throughput Screening Assays Humans Drug Discovery Protease Inhibitors Coronavirus 3C Proteases Coronavirus Papain-Like Proteases
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