AIMC Topic: Drug Design

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Artificial intelligence for prediction of biological activities and generation of molecular hits using stereochemical information.

Journal of computer-aided molecular design Oct 17, 2023
In this work, we develop a method for generating targeted hit compounds by applying deep reinforcement learning and attention mechanisms to predict binding affinity against a biological target while considering stereochemical information. The novelty...
Drug Design Molecular Structure Neural Networks, Computer Artificial Intelligence
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A pharmacophore-guided deep learning approach for bioactive molecular generation.

Nature communications Oct 6, 2023
The rational design of novel molecules with the desired bioactivity is a critical but challenging task in drug discovery, especially when treating a novel target family or understudied targets. We propose a Pharmacophore-Guided deep learning approach...
Deep Learning Drug Design Pharmacophore Drug Discovery
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Artificial intelligence (AI) is paving the way for a critical role in drug discovery, drug design, and studying drug-drug interactions - correspondence.

International journal of surgery (London, England) Oct 1, 2023
Drug Design Drug Discovery Artificial Intelligence Humans
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Exploring the artificial intelligence and machine learning models in the context of drug design difficulties and future potential for the pharmaceutical sectors.

Methods (San Diego, Calif.) Sep 29, 2023
Artificial intelligence (AI), particularly deep learning as a subcategory of AI, provides opportunities to accelerate and improve the process of discovering and developing new drugs. The use of AI in drug discovery is still in its early stages, but i...
Drug Discovery Pharmaceutical Preparations Machine Learning Drug Design Artificial Intelligence
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Artificial intelligence in small molecule drug discovery from 2018 to 2023: Does it really work?

Bioorganic chemistry Sep 27, 2023
Utilizing artificial intelligence (AI) in drug design represents an advanced approach for identifying targets and developing new drugs. Integrating AI techniques significantly reduces the workload involved in drug development and enhances the efficie...
Artificial Intelligence Drug Development Drug Discovery Drug Design
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Deep learning driven de novo drug design based on gastric proton pump structures.

Communications biology Sep 19, 2023
Existing drugs often suffer in their effectiveness due to detrimental side effects, low binding affinity or pharmacokinetic problems. This may be overcome by the development of distinct compounds. Here, we exploit the rich structural basis of drug-bo...
Pharmacophore Deep Learning Drug Design Stomach Drug Development
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Ligand binding affinity prediction with fusion of graph neural networks and 3D structure-based complex graph.

Physical chemistry chemical physics : PCCP Sep 13, 2023
Accurate prediction of protein-ligand binding affinity is pivotal for drug design and discovery. Here, we proposed a novel deep fusion graph neural networks framework named FGNN to learn the protein-ligand interactions from the 3D structures of prote...
Neural Networks, Computer Drug Design Computational Biology Algorithms Ligands
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Artificial intelligence for natural product drug discovery.

Nature reviews. Drug discovery Sep 11, 2023
Developments in computational omics technologies have provided new means to access the hidden diversity of natural products, unearthing new potential for drug discovery. In parallel, artificial intelligence approaches such as machine learning have le...
Biological Products Drug Discovery Machine Learning Drug Design Algorithms Humans Artificial Intelligence
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A subcomponent-guided deep learning method for interpretable cancer drug response prediction.

PLoS computational biology Aug 21, 2023
Accurate prediction of cancer drug response (CDR) is a longstanding challenge in modern oncology that underpins personalized treatment. Current computational methods implement CDR prediction by modeling responses between entire drugs and cell lines, ...
Antineoplastic Agents Cell Line Deep Learning Neoplasms Humans Drug Design
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De novo drug design based on patient gene expression profiles via deep learning.

Molecular informatics Aug 21, 2023
Computational de novo drug design is a challenging issue in medicine, and it is desirable to consider all of the relevant information of the biological systems in a disease state. Here, we propose a novel computational method to generate drug candida...
Drug Design Transcriptome Humans Molecular Structure Alzheimer Disease Deep Learning
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