AIMC Topic: Drug Design

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DrugEx: Deep Learning Models and Tools for Exploration of Drug-Like Chemical Space.

Journal of chemical information and modeling Jun 5, 2023
The discovery of novel molecules with desirable properties is a classic challenge in medicinal chemistry. With the recent advancements of machine learning, there has been a surge of drug design tools. However, few resources exist that are user-frien...
Drug Design Deep Learning Software Machine Learning
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Application of message passing neural networks for molecular property prediction.

Current opinion in structural biology May 31, 2023
Accurate molecular property prediction, as one of the classical cheminformatics topics, plays a prominent role in the fields of computer-aided drug design. For instance, property prediction models can be used to quickly screen large molecular librari...
Drug Design Neural Networks, Computer
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Design of Nurr1 Agonists Fragment-Augmented Generative Deep Learning in Low-Data Regime.

Journal of medicinal chemistry May 31, 2023
Generative neural networks trained on SMILES can design innovative bioactive molecules . These so-called chemical language models (CLMs) have typically been trained on tens of template molecules for fine-tuning. However, it is challenging to apply CL...
Models, Chemical Ligands Drug Design Deep Learning Neural Networks, Computer
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Machine learning-based drug design for identification of thymidylate kinase inhibitors as a potential anti-Mycobacterium tuberculosis.

Journal of biomolecular structure & dynamics May 26, 2023
The rise of antibiotic-resistant Mycobacterium tuberculosis (Mtb) has reduced the availability of medications for tuberculosis therapy, resulting in increased morbidity and mortality globally. Tuberculosis spreads from the lungs to other parts of the...
Algorithms Molecular Docking Simulation Machine Learning Antitubercular Agents Molecular Dynamics Simulation Protein Binding Drug Design Humans Protein Kinase Inhibitors Nucleoside-Phosphate Kinase Mycobacterium tuberculosis
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Artifical intelligence: a virtual chemist for natural product drug discovery.

Journal of biomolecular structure & dynamics May 26, 2023
Nature is full of a bundle of medicinal substances and its product perceived as a prerogative structure to collaborate with protein drug targets. The natural product's (NPs) structure heterogeneity and eccentric characteristics inspired scientists to...
Biological Products Intelligence Drug Discovery Artificial Intelligence Drug Design Machine Learning
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Magicmol: a light-weighted pipeline for drug-like molecule evolution and quick chemical space exploration.

BMC bioinformatics Apr 26, 2023
The flourishment of machine learning and deep learning methods has boosted the development of cheminformatics, especially regarding the application of drug discovery and new material exploration. Lower time and space expenses make it possible for sci...
Deep Learning Drug Discovery Machine Learning Neural Networks, Computer Drug Design
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De novo drug design based on Stack-RNN with multi-objective reward-weighted sum and reinforcement learning.

Journal of molecular modeling Mar 30, 2023
CONTEXT: In recent decades, drug development has become extremely important as different new diseases have emerged. However, drug discovery is a long and complex process with a very low success rate, and methods are needed to improve the efficiency o...
Reward Drug Design Neural Networks, Computer Drug Discovery
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A compact review of progress and prospects of deep learning in drug discovery.

Journal of molecular modeling Mar 28, 2023
BACKGROUND: Drug discovery processes, such as new drug development, drug synergy, and drug repurposing, consume significant yearly resources. Computer-aided drug discovery can effectively improve the efficiency of drug discovery. Traditional computer...
Drug Design Machine Learning Neural Networks, Computer Deep Learning Molecular Docking Simulation Drug Discovery
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Artificial intelligence in molecular de novo design: Integration with experiment.

Current opinion in structural biology Mar 24, 2023
In this mini review, we capture the latest progress of applying artificial intelligence (AI) techniques based on deep learning architectures to molecular de novo design with a focus on integration with experimental validation. We will cover the progr...
Automation Drug Design Artificial Intelligence Algorithms
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Can We Quickly Learn to "Translate" Bioactive Molecules with Transformer Models?

Journal of chemical information and modeling Mar 13, 2023
Meaningful exploration of the chemical space of druglike molecules in drug design is a highly challenging task due to a combinatorial explosion of possible modifications of molecules. In this work, we address this problem with transformer models, a t...
Humans Drug Design Machine Learning Retrospective Studies
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