AIMC Topic: Protein Conformation

Clear Filters Showing 381 to 390 of 609 articles

Automated discovery of GPCR bioactive ligands.

Current opinion in structural biology Mar 23, 2019
While G-protein-coupled receptors (GPCRs) constitute the largest class of membrane proteins, structures and endogenous ligands of a large portion of GPCRs remain unknown. Because of the involvement of GPCRs in various signaling pathways and physiolog...
Molecular Dynamics Simulation Ligands Protein Conformation Drug Design Drug Discovery Receptors, G-Protein-Coupled Humans Machine Learning Molecular Docking Simulation
View on PubMed DOI

IVS2vec: A tool of Inverse Virtual Screening based on word2vec and deep learning techniques.

Methods (San Diego, Calif.) Mar 22, 2019
Inverse Virtual Screening is a powerful technique in the early stage of drug discovery process. This technique can provide important clues for biologically active molecules, which is useful in the following researches of durg discovery. In this work,...
Software Algorithms User-Computer Interface Proteins Protein Conformation Databases, Factual Molecular Docking Simulation Deep Learning
View on PubMed DOI

Improved Method of Structure-Based Virtual Screening via Interaction-Energy-Based Learning.

Journal of chemical information and modeling Mar 18, 2019
Virtual screening is a promising method for obtaining novel hit compounds in drug discovery. It aims to enrich potentially active compounds from a large chemical library for further biological experiments. However, the accuracy of current virtual scr...
Protein Conformation Machine Learning Thermodynamics Molecular Docking Simulation Cheminformatics User-Computer Interface Proteins Drug Evaluation, Preclinical Ligands
View on PubMed DOI

The Development of Target-Specific Machine Learning Models as Scoring Functions for Docking-Based Target Prediction.

Journal of chemical information and modeling Mar 18, 2019
The identification of possible targets for a known bioactive compound is of the utmost importance for drug design and development. Molecular docking is one possible approach for in-silico protein target prediction, whereas a molecule is docked into s...
Computational Biology Support Vector Machine Protein Conformation Neural Networks, Computer Machine Learning Molecular Docking Simulation
View on PubMed DOI

Machine Learning Identifies Chemical Characteristics That Promote Enzyme Catalysis.

Journal of the American Chemical Society Feb 21, 2019
Despite tremendous progress in understanding and engineering enzymes, knowledge of how enzyme structures and their dynamics induce observed catalytic properties is incomplete, and capabilities to engineer enzymes fall far short of industrial needs. H...
Ketol-Acid Reductoisomerase Protein Conformation Monte Carlo Method Substrate Specificity Machine Learning Molecular Dynamics Simulation Biocatalysis
View on PubMed DOI

PDRLGB: precise DNA-binding residue prediction using a light gradient boosting machine.

BMC bioinformatics Dec 31, 2018
BACKGROUND: Identifying specific residues for protein-DNA interactions are of considerable importance to better recognize the binding mechanism of protein-DNA complexes. Despite the fact that many computational DNA-binding residue prediction approach...
Computational Biology Support Vector Machine DNA DNA-Binding Proteins Protein Conformation Binding Sites Machine Learning Humans Algorithms Protein Binding
View on PubMed DOI

Albumin binding, anticancer and antibacterial properties of synthesized zero valent iron nanoparticles.

International journal of nanomedicine Dec 28, 2018
BACKGROUND: Nanoparticles (NPs) have been emerging as potential players in modern medicine with clinical applications ranging from therapeutic purposes to antimicrobial agents. However, before applications in medical agents, some in vitro studies sho...
Bacteria Cell Proliferation Escherichia coli Anti-Bacterial Agents Molecular Docking Simulation Serum Albumin, Human Humans Antineoplastic Agents Tumor Cells, Cultured Pseudomonas aeruginosa Staphylococcus aureus Metal Nanoparticles Iron Protein Conformation Neuroblastoma
View on PubMed DOI

Gene ontology improves template selection in comparative protein docking.

Proteins Dec 27, 2018
Structural characterization of protein-protein interactions is essential for our ability to study life processes at the molecular level. Computational modeling of protein complexes (protein docking) is important as the source of their structure and a...
Protein Interaction Mapping Structural Homology, Protein Proteins Protein Conformation Databases, Protein Humans Protein Interaction Maps Gene Ontology Models, Molecular Software Protein Binding Binding Sites Molecular Docking Simulation Computational Biology
View on PubMed DOI

Rapid and specific detection of Salmonella infections using chemically modified nucleic acid probes.

Analytica chimica acta Dec 21, 2018
Salmonella is a leading source of bacterial foodborne illness in humans, causing gastroenteritis outbreaks with bacteraemia occurrences that can lead to clinical complications and death. Eggs, poultry and pig products are considered as the main carri...
Food Safety Food Microbiology Nucleic Acid Conformation Protein Conformation Models, Molecular Salmonella Oligonucleotide Probes Deoxyribonucleases Limit of Detection Time Factors
View on PubMed DOI

Practical Model Selection for Prospective Virtual Screening.

Journal of chemical information and modeling Dec 18, 2018
Virtual (computational) high-throughput screening provides a strategy for prioritizing compounds for experimental screens, but the choice of virtual screening algorithm depends on the data set and evaluation strategy. We consider a wide range of liga...
Proteins Drug Evaluation, Preclinical Protein Conformation Algorithms Molecular Docking Simulation User-Computer Interface Machine Learning
View on PubMed DOI
Popular Topics
Recent Journals