AIMC Topic: Drug Discovery

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MutualDTA: An Interpretable Drug-Target Affinity Prediction Model Leveraging Pretrained Models and Mutual Attention.

Journal of chemical information and modeling Jan 29, 2025
Efficient and accurate drug-target affinity (DTA) prediction can significantly accelerate the drug development process. Recently, deep learning models have been widely applied to DTA prediction and have achieved notable success. However, existing met...
Humans Pharmaceutical Preparations Binding Sites Protein Binding Proteins Drug Discovery Deep Learning
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Leveraging Network Target Theory for Efficient Prediction of Drug-Disease Interactions: A Transfer Learning Approach.

Advanced science (Weinheim, Baden-Wurttemberg, Germany) Jan 28, 2025
Efficient virtual screening methods can expedite drug discovery and facilitate the development of innovative therapeutics. This study presents a novel transfer learning model based on network target theory, integrating deep learning techniques with d...
Drug Discovery Deep Learning Humans Drug Interactions Algorithms
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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 Drug Discovery Deep Learning 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...
Proteins Databases, Protein Drug Discovery Proteome Binding Sites Humans Artificial Intelligence 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...
Ligands Proteins Drug Discovery Models, Molecular Deep Learning Protein Binding
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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 Artificial Intelligence Antimicrobial Peptides Animals Anti-Bacterial Agents Cnidaria
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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 Humans Amyloid beta-Peptides Drug Discovery 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...
Drug Discovery Deep Learning Humans Pharmaceutical Preparations Binding Sites Protein Binding Proteins
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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...
Humans Artificial Intelligence Drug Development Drug Discovery
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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 ...
Artificial Intelligence Precision Medicine Humans Genomics Antineoplastic Agents Neoplasms Deep Learning Drug Discovery
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