AIMC Topic: Drug Design

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Structure-Based Molecular Generator Combined with Artificial Intelligence and Docking Simulations.

Journal of chemical information and modeling Jul 9, 2021
Recently, molecular generation models based on deep learning have attracted significant attention in drug discovery. However, most existing molecular generation models have serious limitations in the context of drug design wherein they do not suffici...
Drug Design Drug Discovery Proteins Neural Networks, Computer Artificial Intelligence Molecular Docking Simulation
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Artificial intelligence and the future of life sciences.

Drug discovery today Jul 8, 2021
Over the past few decades, the number of health and 'omics-related data' generated and stored has grown exponentially. Patient information can be collected in real time and explored using various artificial intelligence (AI) tools in clinical trials;...
Clinical Trials as Topic Biotechnology Biological Science Disciplines Natural Language Processing Artificial Intelligence Publishing Electronic Health Records Pharmacology Drug Design Humans Data Science Mobile Applications Drug Development
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Molecular insights on ABL kinase activation using tree-based machine learning models and molecular docking.

Molecular diversity Jun 30, 2021
Abelson kinase (c-Abl) is a non-receptor tyrosine kinase involved in several biological processes essential for cell differentiation, migration, proliferation, and survival. This enzyme's activation might be an alternative strategy for treating disea...
Quantitative Structure-Activity Relationship Protein Kinase Inhibitors Binding Sites Proto-Oncogene Proteins c-abl Molecular Structure Molecular Dynamics Simulation Humans Molecular Docking Simulation Ligands Machine Learning Drug Design Protein Binding
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Flexibility in Drug Product Development: A Perspective.

Molecular pharmaceutics Jun 24, 2021
The process of bringing a drug to market involves innumerable decisions to refine a concept into a final product. The final product goes through extensive research and development to meet the target product profile and to obtain a product that is man...
Humans Artificial Intelligence Clinical Trials as Topic Drug Design Chemistry, Pharmaceutical Drug Discovery Drug Evaluation Pharmaceutical Preparations
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An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19.

BioMed research international Jun 24, 2021
The recent outbreak of the deadly coronavirus disease 19 (COVID-19) pandemic poses serious health concerns around the world. The lack of approved drugs or vaccines continues to be a challenge and further necessitates the discovery of new therapeutic ...
Drug Discovery SARS-CoV-2 Humans Antiviral Agents COVID-19 Drug Treatment Artificial Intelligence Molecular Dynamics Simulation Molecular Docking Simulation Drug Design
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Evolving scenario of big data and Artificial Intelligence (AI) in drug discovery.

Molecular diversity Jun 23, 2021
The accumulation of massive data in the plethora of Cheminformatics databases has made the role of big data and artificial intelligence (AI) indispensable in drug design. This has necessitated the development of newer algorithms and architectures to ...
Big Data Workflow Drug Discovery Deep Learning Artificial Intelligence Machine Learning Algorithms Databases, Factual Reproducibility of Results Drug Design
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Assigning confidence to molecular property prediction.

Expert opinion on drug discovery Jun 15, 2021
: Computational modeling has rapidly advanced over the last decades. Recently, machine learning has emerged as a powerful and cost-effective strategy to learn from existing datasets and perform predictions on unseen molecules. Accordingly, the explos...
Machine Learning Computer Simulation Drug Design Uncertainty Humans
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Prediction of African Swine Fever Virus Inhibitors by Molecular Docking-Driven Machine Learning Models.

Molecules (Basel, Switzerland) Jun 11, 2021
African swine fever virus (ASFV) causes a highly contagious and severe hemorrhagic viral disease with high mortality in domestic pigs of all ages. Although the virus is harmless to humans, the ongoing ASFV epidemic could have severe economic conseque...
Swine Antiviral Agents African Swine Fever Virus Pentagastrin Machine Learning Molecular Docking Simulation Amino Acid Sequence Animals Drug Design DNA-Directed DNA Polymerase African Swine Fever Viral Proteins
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Combining generative artificial intelligence and on-chip synthesis for de novo drug design.

Science advances Jun 11, 2021
Automating the molecular design-make-test-analyze cycle accelerates hit and lead finding for drug discovery. Using deep learning for molecular design and a microfluidics platform for on-chip chemical synthesis, liver X receptor (LXR) agonists were ge...
Drug Discovery Artificial Intelligence Drug Design
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Applications of artificial intelligence to drug design and discovery in the big data era: a comprehensive review.

Molecular diversity Jun 10, 2021
Artificial intelligence (AI) renders cutting-edge applications in diverse sectors of society. Due to substantial progress in high-performance computing, the development of superior algorithms, and the accumulation of huge biological and chemical data...
Algorithms Drug Design Drug Discovery Humans Artificial Intelligence Proteins Structure-Activity Relationship Models, Molecular Big Data Protein Binding Models, Theoretical Protein Folding Workflow Databases, Pharmaceutical Data Mining Protein Interaction Mapping
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