AIMC Topic: Drug Design

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Pharmacoprint: A Combination of a Pharmacophore Fingerprint and Artificial Intelligence as a Tool for Computer-Aided Drug Design.

Journal of chemical information and modeling Sep 21, 2021
Structural fingerprints and pharmacophore modeling are methodologies that have been used for at least 2 decades in various fields of cheminformatics, from similarity searching to machine learning (ML). Advances in techniques consequently led to comb...
Algorithms Computer Simulation Drug Design Neural Networks, Computer Artificial Intelligence
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Artificial intelligence-enhanced drug design and development: Toward a computational precision medicine.

Drug discovery today Sep 20, 2021
Artificial Intelligence (AI) relies upon a convergence of technologies with further synergies with life science technologies to capture the value of massive multi-modal data in the form of predictive models supporting decision-making. AI and machine ...
Decision Support Techniques Precision Medicine Drug Design Humans Artificial Intelligence Drug Evaluation Drug Development Medical Informatics Biomedical Technology
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Generative Models for De Novo Drug Design.

Journal of medicinal chemistry Sep 17, 2021
Artificial intelligence (AI) is booming. Among various AI approaches, generative models have received much attention in recent years. Inspired by these successes, researchers are now applying generative model techniques to de novo drug design, which ...
Artificial Intelligence Drug Design Molecular Structure
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TRIOMPHE: Transcriptome-Based Inference and Generation of Molecules with Desired Phenotypes by Machine Learning.

Journal of chemical information and modeling Sep 16, 2021
One of the most challenging tasks in the drug-discovery process is the efficient identification of small molecules with desired phenotypes. In this study, we propose a novel computational method for omics-based drug design, which we call TRIOMPHE (t...
Drug Discovery Transcriptome Machine Learning Phenotype Drug Design
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Comprehensive Survey of Recent Drug Discovery Using Deep Learning.

International journal of molecular sciences Sep 15, 2021
Drug discovery based on artificial intelligence has been in the spotlight recently as it significantly reduces the time and cost required for developing novel drugs. With the advancement of deep learning (DL) technology and the growth of drug-related...
Deep Learning Surveys and Questionnaires Drug Development Animals Drug Design Drug Discovery Pharmaceutical Preparations Humans Neural Networks, Computer
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Accelerating antibiotic discovery through artificial intelligence.

Communications biology Sep 9, 2021
By targeting invasive organisms, antibiotics insert themselves into the ancient struggle of the host-pathogen evolutionary arms race. As pathogens evolve tactics for evading antibiotics, therapies decline in efficacy and must be replaced, distinguish...
Artificial Intelligence Drug Design Drug Discovery Antimicrobial Peptides Machine Learning Anti-Bacterial Agents Reproducibility of Results
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From computer-aided drug discovery to computer-driven drug discovery.

Drug discovery today. Technologies Aug 30, 2021
Computational chemistry and structure-based design have traditionally been viewed as a subset of tools that could aid acceleration of the drug discovery process, but were not commonly regarded as a driving force in small molecule drug discovery. In t...
Computer-Aided Design Drug Design Drug Discovery Proteins Artificial Intelligence Machine Learning Computers
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Recent trends in artificial intelligence-driven identification and development of anti-neurodegenerative therapeutic agents.

Molecular diversity Jul 19, 2021
Neurological disorders affect various aspects of life. Finding drugs for the central nervous system is a very challenging and complex task due to the involvement of the blood-brain barrier, P-glycoprotein, and the drug's high attrition rates. The ava...
Quantitative Structure-Activity Relationship Drug Design Models, Molecular Machine Learning Humans Drug Discovery Big Data Neurodegenerative Diseases Algorithms Deep Learning Artificial Intelligence Ligands Databases, Factual Drug Development Drug Repositioning
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Identification of kinase inhibitors that rule out the CYP27B1-mediated activation of vitamin D: an integrated machine learning and structure-based drug designing approach.

Molecular diversity Jul 16, 2021
CYP27B1, a cytochrome P450-containing hydroxylase enzyme, converts vitamin D precursor calcidiol (25-hydroxycholecalciferol) to its active form calcitriol (1α,25(OH)D). Tyrosine kinase inhibitor such as imatinib is reported to interfere with the acti...
Models, Molecular Molecular Dynamics Simulation Amino Acid Sequence Enzyme Inhibitors Binding Sites Small Molecule Libraries 25-Hydroxyvitamin D3 1-alpha-Hydroxylase Structure-Activity Relationship Humans Metabolic Networks and Pathways Neural Networks, Computer Protein Binding Databases, Pharmaceutical Animals Support Vector Machine Phosphotransferases Molecular Docking Simulation Machine Learning Vitamin D Drug Design Algorithms Reproducibility of Results
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AI in drug development: a multidisciplinary perspective.

Molecular diversity Jul 12, 2021
The introduction of a new drug to the commercial market follows a complex and long process that typically spans over several years and entails large monetary costs due to a high attrition rate. Because of this, there is an urgent need to improve this...
Bayes Theorem Cheminformatics Drug Design Deep Learning Drug Development Artificial Intelligence Structure-Activity Relationship Humans Machine Learning Models, Molecular Algorithms Molecular Structure
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