AI Medical Compendium Topic:
Molecular Docking Simulation

Clear Filters Showing 371 to 380 of 595 articles

Identification of novel inhibitors of Keap1/Nrf2 by a promising method combining protein-protein interaction-oriented library and machine learning.

Scientific reports Apr 1, 2021
Protein-protein interactions (PPIs) are prospective but challenging targets for drug discovery, because screening using traditional small-molecule libraries often fails to identify hits. Recently, we developed a PPI-oriented library comprising 12,593...
Drug Discovery Protein Interaction Maps Protein Binding Structure-Activity Relationship NF-E2-Related Factor 2 Humans Binding Sites Machine Learning Small Molecule Libraries Molecular Docking Simulation Protein Interaction Mapping Kelch-Like ECH-Associated Protein 1 Molecular Structure Molecular Dynamics Simulation Ligands Molecular Conformation
View on PubMed DOI

EDock-ML: A web server for using ensemble docking with machine learning to aid drug discovery.

Protein science : a publication of the Protein Society Mar 25, 2021
EDock-ML is a web server that facilitates the use of ensemble docking with machine learning to help decide whether a compound is worthwhile to be considered further in a drug discovery process. Ensemble docking provides an economical way to account f...
Databases, Chemical Software Molecular Docking Simulation Drug Discovery Internet Machine Learning
View on PubMed DOI

A Novel Graph Neural Network Methodology to Investigate Dihydroorotate Dehydrogenase Inhibitors in Small Cell Lung Cancer.

Biomolecules Mar 23, 2021
Small cell lung cancer (SCLC) is a particularly aggressive tumor subtype, and dihydroorotate dehydrogenase (DHODH) has been demonstrated to be a therapeutic target for SCLC. Network pharmacology analysis and virtual screening were utilized to find ou...
Dihydroorotate Dehydrogenase Oxidoreductases Acting on CH-CH Group Donors Machine Learning Algorithms Molecular Docking Simulation Small Cell Lung Carcinoma Humans Neural Networks, Computer
View on PubMed DOI

Discovery of novel dual adenosine A1/A2A receptor antagonists using deep learning, pharmacophore modeling and molecular docking.

PLoS computational biology Mar 19, 2021
Adenosine receptors (ARs) have been demonstrated to be potential therapeutic targets against Parkinson's disease (PD). In the present study, we describe a multistage virtual screening approach that identifies dual adenosine A1 and A2A receptor antago...
Drug Discovery Deep Learning Protein Binding Parkinson Disease Receptor, Adenosine A2A Adenosine A1 Receptor Antagonists Adenosine A2 Receptor Antagonists Humans Molecular Docking Simulation
View on PubMed DOI

A novel artificial intelligence protocol to investigate potential leads for diabetes mellitus.

Molecular diversity Mar 9, 2021
Dipeptidyl peptidase-4 (DPP4) is highly participated in regulating diabetes mellitus (DM), and inhibitors of DPP4 may act as potential DM drugs. Therefore, we performed a novel artificial intelligence (AI) protocol to screen and validate the potentia...
Dipeptidyl-Peptidase IV Inhibitors Algorithms Protein Binding Molecular Dynamics Simulation Humans Molecular Docking Simulation Quantitative Structure-Activity Relationship Hypoglycemic Agents Hydrogen Bonding Drug Design Neural Networks, Computer Molecular Structure Binding Sites Drug Discovery Artificial Intelligence Workflow Machine Learning
View on PubMed DOI

Deep learning model for virtual screening of novel 3C-like protease enzyme inhibitors against SARS coronavirus diseases.

Computers in biology and medicine Mar 6, 2021
In the context of the recently emerging COVID-19 pandemic, we developed a deep learning model that can be used to predict the inhibitory activity of 3CLpro in severe acute respiratory syndrome coronavirus (SARS-CoV) for unknown compounds during the v...
Humans Pandemics COVID-19 Bayes Theorem Protease Inhibitors Peptide Hydrolases Severe acute respiratory syndrome-related coronavirus SARS-CoV-2 Molecular Docking Simulation Deep Learning Antiviral Agents
View on PubMed DOI

In silico design of novel aptamers utilizing a hybrid method of machine learning and genetic algorithm.

Molecular diversity Feb 7, 2021
Aptamers can be regarded as efficient substitutes for monoclonal antibodies in many diagnostic and therapeutic applications. Due to the tedious and prohibitive nature of SELEX (systematic evolution of ligands by exponential enrichment), the in silico...
Ligands Molecular Conformation CD13 Antigens Aptamers, Nucleotide Proteins Molecular Dynamics Simulation RNA Algorithms Biomarkers Molecular Docking Simulation Drug Design Machine Learning
View on PubMed DOI

Computational approach for identification, characterization, three-dimensional structure modelling and machine learning-based thermostability prediction of xylanases from the genome of Aspergillus fumigatus.

Computational biology and chemistry Feb 6, 2021
Identification of thermostable and alkaline xylanases from different fungal and bacterial species have gained an interest for the researchers because of its biotechnological relevance in many industries, such as pulp, paper, and bioethanol. In this s...
Protein Conformation Endo-1,4-beta Xylanases Sequence Homology, Amino Acid Amino Acid Sequence Machine Learning Genome, Fungal Data Mining Temperature Aspergillus fumigatus Molecular Docking Simulation Enzyme Stability Computational Biology
View on PubMed DOI

An in silico deep learning approach to multi-epitope vaccine design: a SARS-CoV-2 case study.

Scientific reports Feb 5, 2021
The rampant spread of COVID-19, an infectious disease caused by SARS-CoV-2, all over the world has led to over millions of deaths, and devastated the social, financial and political entities around the world. Without an existing effective medical the...
COVID-19 SARS-CoV-2 Epitopes, T-Lymphocyte Molecular Docking Simulation Drug Design Deep Learning COVID-19 Vaccines Spike Glycoprotein, Coronavirus Humans T-Lymphocytes, Helper-Inducer T-Lymphocytes, Cytotoxic Computational Biology Protein Conformation Molecular Dynamics Simulation Codon Usage Models, Molecular Allergens Epitopes, B-Lymphocyte Mutation Solubility Vaccines, Subunit RNA, Viral Immunogenicity, Vaccine
View on PubMed DOI

Predicting Potential SARS-COV-2 Drugs-In Depth Drug Database Screening Using Deep Neural Network Framework SSnet, Classical Virtual Screening and Docking.

International journal of molecular sciences Feb 4, 2021
Severe Acute Respiratory Syndrome Corona Virus 2 has altered life on a global scale. A concerted effort from research labs around the world resulted in the identification of potential pharmaceutical treatments for CoVID-19 using existing drugs, as we...
Antiviral Agents Spike Glycoprotein, Coronavirus Drug Repositioning Drug Evaluation, Preclinical Humans Algorithms COVID-19 Drug Treatment SARS-CoV-2 Neural Networks, Computer Angiotensin-Converting Enzyme 2 Machine Learning Molecular Docking Simulation Databases, Pharmaceutical Drug Discovery COVID-19
View on PubMed DOI
Popular Topics
Recent Journals