AIMC Topic: Drug Discovery

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Transformer neural network for protein-specific de novo drug generation as a machine translation problem.

Scientific reports Jan 11, 2021
Drug discovery for a protein target is a very laborious, long and costly process. Machine learning approaches and, in particular, deep generative networks can substantially reduce development time and costs. However, the majority of methods imply pri...
Neural Networks, Computer Drug Discovery Chemical Phenomena
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Integration of human cell lines gene expression and chemical properties of drugs for Drug Induced Liver Injury prediction.

Biology direct Jan 9, 2021
MOTIVATION: Drug-induced liver injury (DILI) is one of the primary problems in drug development. Early prediction of DILI can bring a significant reduction in the cost of clinical trials. In this work we examined whether occurrence of DILI can be pre...
Humans Transcriptome Machine Learning Algorithms Risk Assessment Cell Line Drug Discovery Chemical and Drug Induced Liver Injury
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ARDD 2020: from aging mechanisms to interventions.

Aging Dec 30, 2020
Aging is emerging as a druggable target with growing interest from academia, industry and investors. New technologies such as artificial intelligence and advanced screening techniques, as well as a strong influence from the industry sector may lead t...
Humans Longevity Pharmaceutical Preparations Cellular Senescence Aging Congresses as Topic Artificial Intelligence Drug Discovery Life Style Biomedical Research
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Improved Deep Learning Based Method for Molecular Similarity Searching Using Stack of Deep Belief Networks.

Molecules (Basel, Switzerland) Dec 29, 2020
Virtual screening (VS) is a computational practice applied in drug discovery research. VS is popularly applied in a computer-based search for new lead molecules based on molecular similarity searching. In chemical databases similarity searching is us...
Drug Discovery Deep Learning Bayes Theorem Neural Networks, Computer Pharmaceutical Preparations Principal Component Analysis Drug Design Cheminformatics Databases, Pharmaceutical
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Systems Approach to Pathogenic Mechanism of Type 2 Diabetes and Drug Discovery Design Based on Deep Learning and Drug Design Specifications.

International journal of molecular sciences Dec 26, 2020
In this study, we proposed a systems biology approach to investigate the pathogenic mechanism for identifying significant biomarkers as drug targets and a systematic drug discovery strategy to design a potential multiple-molecule targeting drug for t...
Drug Design Epigenomics Drug Discovery Hypoglycemic Agents Deep Learning Humans Genetic Predisposition to Disease Biomarkers Case-Control Studies Genome-Wide Association Study Diabetes Mellitus, Type 2 Computational Biology Gene Regulatory Networks Systems Biology
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Image-based profiling for drug discovery: due for a machine-learning upgrade?

Nature reviews. Drug discovery Dec 22, 2020
Image-based profiling is a maturing strategy by which the rich information present in biological images is reduced to a multidimensional profile, a collection of extracted image-based features. These profiles can be mined for relevant patterns, revea...
Machine Learning Drug Industry Animals Humans Computational Biology Drug Discovery High-Throughput Screening Assays Image Processing, Computer-Assisted
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Artificial intelligence in the early stages of drug discovery.

Archives of biochemistry and biophysics Dec 19, 2020
Although the use of computational methods within the pharmaceutical industry is well established, there is an urgent need for new approaches that can improve and optimize the pipeline of drug discovery and development. In spite of the fact that there...
Proteins Drug Repositioning Pharmaceutical Preparations Protein Binding Cell Line Ligands Humans Drug Discovery Deep Learning Animals
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Artificial intelligence in drug discovery: what is realistic, what are illusions? Part 1: Ways to make an impact, and why we are not there yet.

Drug discovery today Dec 17, 2020
Although artificial intelligence (AI) has had a profound impact on areas such as image recognition, comparable advances in drug discovery are rare. This article quantifies the stages of drug discovery in which improvements in the time taken, success ...
Artificial Intelligence Animals Drug Discovery Humans Clinical Trials as Topic Drug Development Decision Making
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A compact review of molecular property prediction with graph neural networks.

Drug discovery today. Technologies Dec 17, 2020
As graph neural networks are becoming more and more powerful and useful in the field of drug discovery, many pharmaceutical companies are getting interested in utilizing these methods for their own in-house frameworks. This is especially compelling f...
Neural Networks, Computer Drug Discovery
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ChemBoost: A Chemical Language Based Approach for Protein - Ligand Binding Affinity Prediction.

Molecular informatics Dec 14, 2020
Identification of high affinity drug-target interactions is a major research question in drug discovery. Proteins are generally represented by their structures or sequences. However, structures are available only for a small subset of biomolecules an...
Protein Binding Computational Biology Computational Chemistry Ligands Machine Learning Drug Discovery
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