AIMC Topic: Molecular Structure

Clear Filters Showing 141 to 150 of 323 articles

Quantum machine learning using atom-in-molecule-based fragments selected on the fly.

Nature chemistry Sep 14, 2020
First-principles-based exploration of chemical space deepens our understanding of chemistry and might help with the design of new molecules, materials or experiments. Due to the computational cost of quantum chemistry methods and the immense number o...
Organic Chemicals Molecular Structure Quantum Theory Machine Learning
View on PubMed DOI

GLORYx: Prediction of the Metabolites Resulting from Phase 1 and Phase 2 Biotransformations of Xenobiotics.

Chemical research in toxicology Aug 26, 2020
Predicting the structures of metabolites formed in humans can provide advantageous insights for the development of drugs and other compounds. Here we present GLORYx, which integrates machine learning-based site of metabolism (SoM) prediction with rea...
Humans Machine Learning Biotransformation Molecular Structure Toxicity Tests Xenobiotics
View on PubMed DOI

Comprehensive Prediction of Molecular Recognition in a Combinatorial Chemical Space Using Machine Learning.

ACS combinatorial science Aug 17, 2020
In combinatorial chemical approaches, optimizing the composition and arrangement of building blocks toward a particular function has been done using a number of methods, including high throughput molecular screening, molecular evolution, and computat...
Molecular Structure Amino Acid Sequence Ligands Peptide Library Structure-Activity Relationship Models, Molecular Machine Learning Peptides Protein Binding High-Throughput Screening Assays Combinatorial Chemistry Techniques
View on PubMed DOI

Discovery of Novel Inhibitors of a Critical Brain Enzyme Using a Homology Model and a Deep Convolutional Neural Network.

Journal of medicinal chemistry Jul 30, 2020
Rare neglected diseases may be neglected but are hardly rare, affecting hundreds of millions of people around the world. Here, we present a hit identification approach using AtomNet, the world's first deep convolutional neural network for structure-b...
Humans Drug Discovery Deep Learning Streptomyces Acetyltransferases Molecular Structure Enzyme Inhibitors
View on PubMed DOI

Can One Hear the Shape of a Molecule (from its Coulomb Matrix Eigenvalues)?

Journal of chemical information and modeling Jul 29, 2020
Coulomb matrix eigenvalues (CMEs) are global 3D representations of molecular structure, which have been previously used to predict atomization energies, prioritize geometry searches, and interpret rotational spectra. The properties of the CME represe...
Molecular Conformation Unsupervised Machine Learning Molecular Structure Isomerism Algorithms
View on PubMed DOI

Exploration of the mechanism of traditional Chinese medicine by AI approach using unsupervised machine learning for cellular functional similarity of compounds in heterogeneous networks, XiaoErFuPi granules as an example.

Pharmacological research Jul 17, 2020
'Polypharmacology' is usually used to describe the network-wide effect of a single compound, but traditional Chinese medicine (TCM) has a polypharmacological effect naturally based on the 'multi-components, multi-targets and multi-pathways' principle...
Structure-Activity Relationship Molecular Structure Drugs, Chinese Herbal Polypharmacology Dyspepsia Rats, Sprague-Dawley Cluster Analysis Unsupervised Machine Learning Signal Transduction Medicine, Chinese Traditional Protein Interaction Maps Male Gene Regulatory Networks Gene Expression Profiling Systems Biology Transcriptome Humans Duodenum Animals Proteomics Proteome
View on PubMed DOI

Machine Learning Platform to Discover Novel Growth Inhibitors of Neisseria gonorrhoeae.

Pharmaceutical research Jul 13, 2020
PURPOSE: To advance fundamental biological and translational research with the bacterium Neisseria gonorrhoeae through the prediction of novel small molecule growth inhibitors via naïve Bayesian modeling methodology.
Machine Learning Anti-Bacterial Agents Molecular Structure Bayes Theorem Neisseria gonorrhoeae Drug Discovery Microbial Sensitivity Tests Structure-Activity Relationship Gonorrhea Databases, Chemical
View on PubMed DOI

Molecular property prediction: recent trends in the era of artificial intelligence.

Drug discovery today. Technologies Jul 1, 2020
Artificial intelligence (AI) has become a powerful tool in many fields, including drug discovery. Among various AI applications, molecular property prediction can have more significant immediate impact to the drug discovery process since most algorit...
Artificial Intelligence Humans Drug Discovery Molecular Structure
View on PubMed DOI

Talaromydien a and talaroisocoumarin A, new metabolites from the marine-sourced fungus sp. ZZ1616.

Natural product research Jun 17, 2020
New talaromydien A and talaroisocoumarin A (), together with nine known compounds (-), were isolated from a culture of the marine-derived sp. ZZ1616 in potato dextrose broth medium. Structures of the new compounds were elucidated based on their HRE...
Molecular Structure Escherichia coli Anti-Bacterial Agents Talaromyces Candida albicans Microbial Sensitivity Tests Methicillin-Resistant Staphylococcus aureus
View on PubMed DOI

Insight into potent leads for alzheimer's disease by using several artificial intelligence algorithms.

Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie Jun 16, 2020
Several proteins including S-nitrosoglutathione reductase (GSNOR), complement Factor D, complement 3b (C3b) and Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK), have been demonstrated to be involved in pathogenesis pathways for Alzheimer's ...
Molecular Targeted Therapy Animals Quantitative Structure-Activity Relationship Molecular Docking Simulation Computer-Aided Design Nootropic Agents Cognition Humans Molecular Dynamics Simulation Drug Design Artificial Intelligence Signal Transduction Alzheimer Disease Drug Discovery Brain Molecular Structure Plant Extracts
View on PubMed DOI
Popular Topics
Recent Journals