AIMC Topic: Drug Discovery

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Deep Learning with Geometry-Enhanced Molecular Representation for Augmentation of Large-Scale Docking-Based Virtual Screening.

Journal of chemical information and modeling Oct 26, 2023
Structure-based virtual screening has been a crucial tool in drug discovery for decades. However, as the chemical space expands, the existing structure-based virtual screening techniques based on molecular docking and scoring struggle to handle billi...
Deep Learning Humans Drug Discovery Molecular Docking Simulation
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Rationalizing general limitations in assessing and comparing methods for compound potency prediction.

Scientific reports Oct 19, 2023
Compound potency predictions play a major role in computational drug discovery. Predictive methods are typically evaluated and compared in benchmark calculations that are widely applied. Previous studies have revealed intrinsic limitations of potency...
Machine Learning Drug Discovery
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Machine learning-based model for accurate identification of druggable proteins using light extreme gradient boosting.

Journal of biomolecular structure & dynamics Oct 18, 2023
The identification of druggable proteins (DPs) is significant for the development of new drugs, personalized medicine, understanding of disease mechanisms, drug repurposing, and economic benefits. By identifying new druggable targets, researchers can...
Humans Machine Learning Computational Biology Proteins Drug Discovery Algorithms Position-Specific Scoring Matrices Amino Acids
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Biomolecular NMR spectroscopy in the era of artificial intelligence.

Structure (London, England : 1993) Oct 16, 2023
Biomolecular nuclear magnetic resonance (NMR) spectroscopy and artificial intelligence (AI) have a burgeoning synergy. Deep learning-based structural predictors have forever changed structural biology, yet these tools currently face limitations in ac...
Drug Discovery Reproducibility of Results Artificial Intelligence Nuclear Magnetic Resonance, Biomolecular Molecular Conformation
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DeepADRA2A: predicting adrenergic α2a inhibitors using deep learning.

Journal of biomolecular structure & dynamics Oct 14, 2023
Adrenergic α2a (ADRA2A) receptors play a crucial role in modulating various physiological actions, thereby influencing the proper functioning of different systems in the body. ADRA2A regulation is associated with a wide range of effects, including al...
Machine Learning Algorithms Humans Receptors, Adrenergic, alpha-2 Adrenergic alpha-2 Receptor Antagonists Deep Learning Drug Discovery
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Epigenetic target identification strategy based on multi-feature learning.

Journal of biomolecular structure & dynamics Oct 12, 2023
The identification of potential epigenetic targets for a known bioactive compound is essential and promising as more and more epigenetic drugs are used in cancer clinical treatment and the availability of chemogenomic data related to epigenetics incr...
Machine Learning Humans Algorithms Ligands Neural Networks, Computer Protein Binding Epigenesis, Genetic Drug Discovery Molecular Docking Simulation Epigenomics
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Recent Studies of Artificial Intelligence on Drug Absorption.

Journal of chemical information and modeling Oct 11, 2023
Absorption is an important area of research in pharmacochemistry and drug development, because the drug has to be absorbed before any drug effects can occur. Furthermore, the ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) profi...
Drug Discovery Databases, Factual Chemical Phenomena Artificial Intelligence
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Learning on topological surface and geometric structure for 3D molecular generation.

Nature computational science Oct 9, 2023
Highly effective de novo design is a grand challenge of computer-aided drug discovery. Practical structure-specific three-dimensional molecule generations have started to emerge in recent years, but most approaches treat the target structure as a con...
Drug Discovery Neural Networks, Computer Molecular Conformation
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Multi-Label Classification With Dual Tail-Node Augmentation for Drug Repositioning.

IEEE/ACM transactions on computational biology and bioinformatics Oct 9, 2023
Due to the lengthy and costly process of new drug discovery, increasing attention has been paid to drug repositioning, i.e., identifying new drug-disease associations. Current machine learning methods for drug repositioning mainly leverage matrix fac...
Neural Networks, Computer Drug Repositioning Drug Discovery Cluster Analysis Machine Learning
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RefinePocket: An Attention-Enhanced and Mask-Guided Deep Learning Approach for Protein Binding Site Prediction.

IEEE/ACM transactions on computational biology and bioinformatics Oct 9, 2023
Protein binding site prediction is an important prerequisite task of drug discovery and design. While binding sites are very small, irregular and varied in shape, making the prediction very challenging. Standard 3D U-Net has been adopted to predict b...
Protein Domains Binding Sites Protein Binding Drug Discovery Image Processing, Computer-Assisted Deep Learning
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