AIMC Topic: Drug Design

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Revolutionizing Pharmaceutical Industry: The Radical Impact of Artificial Intelligence and Machine Learning.

Current pharmaceutical design Jan 1, 2023
This article explores the significant impact of artificial intelligence (AI) and machine learning (ML) on the pharmaceutical industry, which has transformed the drug development process. AI and ML technologies provide powerful tools for analysis, dec...
Humans Drug Design Drug Development Machine Learning Artificial Intelligence Drug Industry
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Neural networks prediction of the protein-ligand binding affinity with circular fingerprints.

Technology and health care : official journal of the European Society for Engineering and Medicine Jan 1, 2023
BACKGROUND: Protein-ligand binding affinity is of significant importance in structure-based drug design. Recently, the development of machine learning techniques has provided an efficient and accurate way to predict binding affinity. However, the pre...
Ligands Reproducibility of Results Proteins Humans Protein Binding Drug Design Neural Networks, Computer
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Application of Machine Learning Technology in the Prediction of ADME- Related Pharmacokinetic Parameters.

Current medicinal chemistry Jan 1, 2023
BACKGROUND: As an important determinant in drug discovery, the accurate analysis and acquisition of pharmacokinetic parameters are very important for the clinical application of drugs. At present, the research and development of new drugs mainly obta...
Humans Machine Learning Drug Discovery Biological Availability Drug Design Algorithms
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Scientists are using AI to dream up revolutionary new proteins.

Nature Sep 1, 2022
Research Personnel Synthetic Biology Artificial Intelligence Proteins Drug Design
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De novo molecular design with deep molecular generative models for PPI inhibitors.

Briefings in bioinformatics Jul 18, 2022
We construct a protein-protein interaction (PPI) targeted drug-likeness dataset and propose a deep molecular generative framework to generate novel drug-likeness molecules from the features of the seed compounds. This framework gains inspiration from...
Ligands Drug Design Models, Molecular Neural Networks, Computer
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Generating and screening de novo compounds against given targets using ultrafast deep learning models as core components.

Briefings in bioinformatics Jul 18, 2022
Deep learning is an artificial intelligence technique in which models express geometric transformations over multiple levels. This method has shown great promise in various fields, including drug development. The availability of public structure data...
Drug Design Deep Learning Computer Simulation Humans Artificial Intelligence Neural Networks, Computer
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Out-of-the-box deep learning prediction of quantum-mechanical partial charges by graph representation and transfer learning.

Briefings in bioinformatics Mar 10, 2022
Accurate prediction of atomic partial charges with high-level quantum mechanics (QM) methods suffers from high computational cost. Numerous feature-engineered machine learning (ML)-based predictors with favorable computability and reliability have be...
Software Reproducibility of Results Machine Learning Deep Learning Drug Design
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Molecular Modeling Techniques Applied to the Design of Multitarget Drugs: Methods and Applications.

Current topics in medicinal chemistry Mar 4, 2022
Multifactorial diseases, such as cancer and diabetes present a challenge for the traditional "one-target, one disease" paradigm due to their complex pathogenic mechanisms. Although a combination of drugs can be used, a multitarget drug may be a bette...
Drug Design Drug Delivery Systems Ligands Models, Molecular Machine Learning
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Big data and artificial intelligence (AI) methodologies for computer-aided drug design (CADD).

Biochemical Society transactions Feb 28, 2022
There have been numerous advances in the development of computational and statistical methods and applications of big data and artificial intelligence (AI) techniques for computer-aided drug design (CADD). Drug design is a costly and laborious proces...
Big Data Drug Design Proteins Artificial Intelligence Drug Discovery
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InDeep: 3D fully convolutional neural networks to assist in silico drug design on protein-protein interactions.

Bioinformatics (Oxford, England) Feb 7, 2022
MOTIVATION: Protein-protein interactions (PPIs) are key elements in numerous biological pathways and the subject of a growing number of drug discovery projects including against infectious diseases. Designing drugs on PPI targets remains a difficult ...
Protein Binding Proteins Neural Networks, Computer Drug Design Binding Sites
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