AIMC Topic: Databases, Pharmaceutical

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LUNAR :Drug Screening for Novel Coronavirus Based on Representation Learning Graph Convolutional Network.

IEEE/ACM transactions on computational biology and bioinformatics Aug 6, 2021
An outbreak of COVID-19 that began in late 2019 was caused by a novel coronavirus(SARS-CoV-2). It has become a global pandemic. As of June 9, 2020, it has infected nearly 7 million people and killed more than 400,000, but there is no specific drug. T...
Databases, Pharmaceutical Humans Host Microbial Interactions Neural Networks, Computer Drug Repositioning Pandemics Drug Evaluation, Preclinical COVID-19 Nonlinear Dynamics SARS-CoV-2 COVID-19 Drug Treatment Antiviral Agents Computational Biology Drug Development
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KenDTI: An Ensemble Model for Predicting Drug-Target Interaction by Integrating Multi-Source Information.

IEEE/ACM transactions on computational biology and bioinformatics Aug 6, 2021
The identification of drug-target interactions (DTIs) is an essential step in the process of drug discovery. As experimental validation suffers from high cost and low success rate, various computational models have been exploited to infer potential D...
Humans Neural Networks, Computer Software Proteins Databases, Protein Natural Language Processing Pharmaceutical Preparations Databases, Pharmaceutical Algorithms Computer Simulation Computational Biology Drug Development
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Support Vector Machine as a Supervised Learning for the Prioritization of Novel Potential SARS-CoV-2 Main Protease Inhibitors.

International journal of molecular sciences Jul 19, 2021
In the last year, the COVID-19 pandemic has highly affected the lifestyle of the world population, encouraging the scientific community towards a great effort on studying the infection molecular mechanisms. Several vaccine formulations are nowadays a...
Coronavirus Protease Inhibitors Viral Proteases COVID-19 Drug Treatment Viral Nonstructural Proteins Small Molecule Libraries Support Vector Machine Databases, Pharmaceutical Humans Molecular Dynamics Simulation Pandemics Drug Evaluation, Preclinical COVID-19 Supervised Machine Learning SARS-CoV-2 Molecular Docking Simulation Antiviral Agents
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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...
25-Hydroxyvitamin D3 1-alpha-Hydroxylase Structure-Activity Relationship Metabolic Networks and Pathways Models, Molecular Molecular Dynamics Simulation Drug Design Protein Binding Support Vector Machine Vitamin D Databases, Pharmaceutical Phosphotransferases Amino Acid Sequence Enzyme Inhibitors Binding Sites Small Molecule Libraries Humans Neural Networks, Computer Machine Learning Algorithms Reproducibility of Results Animals Molecular Docking Simulation
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Ensemble learning application to discover new trypanothione synthetase inhibitors.

Molecular diversity Jul 15, 2021
Trypanosomatid-caused diseases are among the neglected infectious diseases with the highest disease burden, affecting about 27 million people worldwide and, in particular, socio-economically vulnerable populations. Trypanothione synthetase (TryS) is ...
Humans Machine Learning Algorithms Amide Synthases Metabolic Networks and Pathways Drug Evaluation, Preclinical Enzyme Inhibitors Drug Discovery Antiprotozoal Agents ROC Curve Databases, Pharmaceutical Models, Theoretical Structure-Activity Relationship
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A multi-conformational virtual screening approach based on machine learning targeting PI3Kγ.

Molecular diversity Jun 23, 2021
Nowadays, more and more attention has been attracted to develop selective PI3Kγ inhibitors, but the unique structural features of PI3Kγ protein make it a very big challenge. In the present study, a virtual screening strategy based on machine learning...
Protein Binding Structure-Activity Relationship Models, Molecular Databases, Pharmaceutical Molecular Structure Ligands Machine Learning Class Ib Phosphatidylinositol 3-Kinase Molecular Dynamics Simulation Molecular Conformation Molecular Docking Simulation Binding Sites Drug Discovery Phosphoinositide-3 Kinase Inhibitors ROC Curve
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Machine learning models to select potential inhibitors of acetylcholinesterase activity from SistematX: a natural products database.

Molecular diversity Jun 16, 2021
Alzheimer's disease is the most common form of dementia, representing 60-70% of dementia cases. The enzyme acetylcholinesterase (AChE) cleaves the ester bonds in acetylcholine and plays an important role in the termination of acetylcholine activity a...
Molecular Dynamics Simulation Acetylcholinesterase Cholinesterase Inhibitors Cheminformatics Databases, Pharmaceutical Humans Machine Learning Algorithms Structure-Activity Relationship Molecular Docking Simulation Area Under Curve Drug Discovery Models, Molecular ROC Curve Workflow Biological Products
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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...
Humans Artificial Intelligence Algorithms Drug Design Protein Interaction Mapping Protein Folding Databases, Pharmaceutical Drug Discovery Proteins Big Data Structure-Activity Relationship Protein Binding Models, Molecular Models, Theoretical Workflow Data Mining
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Application of machine learning to large in vitro databases to identify drug-cancer cell interactions: azithromycin and KLK6 mutation status.

Oncogene May 5, 2021
Recent advances in machine learning promise to yield novel insights by interrogation of large datasets ranging from gene expression and mutation data to CRISPR knockouts and drug screens. We combined existing and new algorithms with available experim...
Machine Learning Anti-Bacterial Agents Neoplasms Drug Discovery Databases, Genetic Mutation Azithromycin Humans Kallikreins Databases, Pharmaceutical
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Application of Supervised SOM Algorithms in Predicting the Hepatotoxic Potential of Drugs.

International journal of molecular sciences Apr 24, 2021
The hepatotoxic potential of drugs is one of the main reasons why a number of drugs never reach the market or have to be withdrawn from the market. Therefore, the evaluation of the hepatotoxic potential of drugs is an important part of the drug devel...
Drug-Related Side Effects and Adverse Reactions Humans Chemical and Drug Induced Liver Injury Neural Networks, Computer Databases, Pharmaceutical Algorithms Liver
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