AIMC Topic: Drug Discovery

Clear Filters Showing 661 to 670 of 1550 articles

Deep Learning and Structure-Based Virtual Screening for Drug Discovery against NEK7: A Novel Target for the Treatment of Cancer.

Molecules (Basel, Switzerland) Jun 25, 2022
NIMA-related kinase7 (NEK7) plays a multifunctional role in cell division and NLRP3 inflammasone activation. A typical expression or any mutation in the genetic makeup of NEK7 leads to the development of cancer malignancies and fatal inflammatory dis...
Humans Molecular Docking Simulation Drug Discovery Deep Learning Lung Neoplasms Carcinoma, Non-Small-Cell Lung Early Detection of Cancer Molecular Dynamics Simulation NIMA-Related Kinases
View on PubMed DOI

GraphDPA: Predicting drug-pathway associations by graph convolutional networks.

Computational biology and chemistry Jun 24, 2022
Pathway-based drug discovery is a promising strategy for the discovery of drugs with low toxicity and side effects. However, identifying the associations between drug and targeting pathways is challenging for this method. The formation of various bio...
Neural Networks, Computer Drug Discovery
View on PubMed DOI

Predicting In Vivo Compound Brain Penetration Using Multi-task Graph Neural Networks.

Journal of chemical information and modeling Jun 23, 2022
Assessing whether compounds penetrate the brain can become critical in drug discovery, either to prevent adverse events or to reach the biological target. Generally, pre-clinical in vivo studies measuring the ratio of brain and blood concentrations (...
Neural Networks, Computer Machine Learning Brain Drug Discovery
View on PubMed DOI

SGFNNs: Signed Graph Filtering-based Neural Networks for Predicting Drug-Drug Interactions.

Journal of computational biology : a journal of computational molecular cell biology Jun 20, 2022
Neural Networks, Computer Drug Discovery Drug Interactions Semantics
View on PubMed DOI

Drug-target interaction prediction using reliable negative samples and effective feature selection methods.

Journal of pharmacological and toxicological methods Jun 20, 2022
Machine learning-based approaches in the field of drug discovery have dramatically reduced the time and cost of the laboratory process of detecting potential drug-target interactions (DTIs). Standard binary classifiers require both positive and negat...
Machine Learning Algorithms Drug Discovery Drug Interactions
View on PubMed DOI

Can artificial intelligence accelerate preclinical drug discovery and precision medicine?

Expert opinion on drug discovery Jun 19, 2022
Humans Artificial Intelligence Machine Learning Precision Medicine Drug Discovery
View on PubMed DOI

Exploring Low-Toxicity Chemical Space with Deep Learning for Molecular Generation.

Journal of chemical information and modeling Jun 17, 2022
Creating a wide range of new compounds that not only have ideal pharmacological properties but also easily pass long-term toxicity evaluation is still a challenging task in current drug discovery. In this study, we developed a conditional generative ...
Drug Design Drug Discovery Deep Learning Models, Molecular
View on PubMed DOI

Systems Drug Discovery for Diffuse Large B Cell Lymphoma Based on Pathogenic Molecular Mechanism via Big Data Mining and Deep Learning Method.

International journal of molecular sciences Jun 16, 2022
Diffuse large B cell lymphoma (DLBCL) is an aggressive heterogeneous disease. The most common subtypes of DLBCL include germinal center b-cell (GCB) type and activated b-cell (ABC) type. To learn more about the pathogenesis of two DLBCL subtypes (i.e...
Humans Lymphoma, Large B-Cell, Diffuse Drug Discovery Deep Learning Data Mining Germinal Center
View on PubMed DOI

Empowering the discovery of novel target-disease associations via machine learning approaches in the open targets platform.

BMC bioinformatics Jun 16, 2022
BACKGROUND: The Open Targets (OT) Platform integrates a wide range of data sources on target-disease associations to facilitate identification of potential therapeutic drug targets to treat human diseases. However, due to the complexity that targets ...
Humans Machine Learning Power, Psychological Drug Discovery Protein Interaction Maps Gene Ontology
View on PubMed DOI

Maximizing the integration of virtual and experimental screening in hit discovery.

Expert opinion on drug discovery Jun 14, 2022
INTRODUCTION: Experimental and virtual screening contributes to the discovery of more than 50% of clinical candidates. Considering the similar concept and goals, early-phase drug discovery would benefit from the effective integration of these approac...
Humans Artificial Intelligence Drug Discovery Small Molecule Libraries
View on PubMed DOI
Popular Topics
Recent Journals