AIMC Topic: Drug Discovery

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The Artificial Intelligence-Powered New Era in Pharmaceutical Research and Development: A Review.

AAPS PharmSciTech Aug 15, 2024
Currently, artificial intelligence (AI), machine learning (ML), and deep learning (DL) are gaining increased interest in many fields, particularly in pharmaceutical research and development, where they assist in decision-making in complex situations....
Humans Drug Development Quality Control Pharmaceutical Research Precision Medicine Technology, Pharmaceutical Drug Discovery Artificial Intelligence Machine Learning
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Discovery of novel ULK1 inhibitors through machine learning-guided virtual screening and biological evaluation.

Future medicinal chemistry Aug 15, 2024
Build a virtual screening model for ULK1 inhibitors based on artificial intelligence. Build machine learning and deep learning classification models and combine molecular docking and biological evaluation to screen ULK1 inhibitors from 13 million co...
Intracellular Signaling Peptides and Proteins Autophagy-Related Protein-1 Homolog Molecular Structure Molecular Docking Simulation Molecular Dynamics Simulation Humans Drug Evaluation, Preclinical Machine Learning Protein Kinase Inhibitors Drug Discovery
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Protein Language Models and Machine Learning Facilitate the Identification of Antimicrobial Peptides.

International journal of molecular sciences Aug 14, 2024
Peptides are bioactive molecules whose functional versatility in living organisms has led to successful applications in diverse fields. In recent years, the amount of data describing peptide sequences and function collected in open repositories has s...
Computational Biology Antimicrobial Cationic Peptides Antimicrobial Peptides Amino Acid Sequence Algorithms Drug Discovery Machine Learning
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MGNDTI: A Drug-Target Interaction Prediction Framework Based on Multimodal Representation Learning and the Gating Mechanism.

Journal of chemical information and modeling Aug 13, 2024
Drug-Target Interaction (DTI) prediction facilitates acceleration of drug discovery and promotes drug repositioning. Most existing deep learning-based DTI prediction methods can better extract discriminative features for drugs and proteins, but they ...
Caenorhabditis elegans Proteins Pharmaceutical Preparations Humans Drug Discovery Deep Learning Animals
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Transformers for Molecular Property Prediction: Lessons Learned from the Past Five Years.

Journal of chemical information and modeling Aug 13, 2024
Molecular Property Prediction (MPP) is vital for drug discovery, crop protection, and environmental science. Over the last decades, diverse computational techniques have been developed, from using simple physical and chemical properties and molecular...
Machine Learning Drug Discovery Deep Learning
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Perspectives on current approaches to virtual screening in drug discovery.

Expert opinion on drug discovery Aug 12, 2024
INTRODUCTION: For the past two decades, virtual screening (VS) has been an efficient hit finding approach for drug discovery. Today, billions of commercially accessible compounds are routinely screened, and many successful examples of VS have been re...
Humans Machine Learning Drug Design Small Molecule Libraries Drug Discovery High-Throughput Screening Assays
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Discovery of potential antidiabetic peptides using deep learning.

Computers in biology and medicine Aug 12, 2024
Antidiabetic peptides (ADPs), peptides with potential antidiabetic activity, hold significant importance in the treatment and control of diabetes. Despite their therapeutic potential, the discovery and prediction of ADPs remain challenging due to lim...
Hypoglycemic Agents Drug Discovery Deep Learning Neural Networks, Computer Peptides Humans
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Recent progress in artificial intelligence and machine learning for novel diabetes mellitus medications development.

Current medical research and opinion Aug 8, 2024
Diabetes mellitus, stemming from either insulin resistance or inadequate insulin secretion, represents a complex ailment that results in prolonged hyperglycemia and severe complications. Patients endure severe ramifications such as kidney disease, vi...
Humans Artificial Intelligence Drug Development Hypoglycemic Agents Diabetes Mellitus Machine Learning Drug Discovery
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Predicting Drug-Target Interactions Via Dual-Stream Graph Neural Network.

IEEE/ACM transactions on computational biology and bioinformatics Aug 8, 2024
Drug target interaction prediction is a crucial stage in drug discovery. However, brute-force search over a compound database is financially infeasible. We have witnessed the increasing measured drug-target interactions records in recent years, and t...
Humans Neural Networks, Computer Pharmaceutical Preparations Algorithms Computational Biology Deep Learning Drug Discovery Proteins
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Identification of Active Molecules against Thrombocytopenia through Machine Learning.

Journal of chemical information and modeling Aug 7, 2024
Thrombocytopenia, which is associated with thrombopoietin (TPO) deficiency, presents very limited treatment options and can lead to life-threatening complications. Discovering new therapeutic agents against thrombocytopenia has proven to be a challen...
Machine Learning Algorithms Thrombocytopenia Humans Computer Simulation Drug Discovery Megakaryocytes Blood Platelets
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