AIMC Topic: Molecular Conformation

Clear Filters Showing 51 to 60 of 114 articles

Prediction of N chemical shifts by machine learning.

Magnetic resonance in chemistry : MRC Aug 30, 2021
We demonstrate the potential for machine learning systems to predict three-dimensional (3D)-relevant NMR properties beyond traditional H- and C-based data, with comparable accuracy to density functional theory (DFT) (but orders of magnitude faster)...
Machine Learning Molecular Conformation Magnetic Resonance Spectroscopy
View on PubMed DOI

Nuclear Quantum Effect and Its Temperature Dependence in Liquid Water from Random Phase Approximation via Artificial Neural Network.

The journal of physical chemistry letters Jul 7, 2021
We report structural and dynamical properties of liquid water described by the random phase approximation (RPA) correlation together with the exact exchange energy (EXX) within density functional theory. By utilizing thermostated ring polymer molecul...
Neural Networks, Computer Temperature Water Models, Molecular Quantum Theory Molecular Conformation
View on PubMed DOI

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...
Structure-Activity Relationship Models, Molecular Molecular Structure Molecular Dynamics Simulation Ligands Molecular Conformation Drug Discovery ROC Curve Protein Binding Machine Learning Molecular Docking Simulation Databases, Pharmaceutical Class Ib Phosphatidylinositol 3-Kinase Binding Sites Phosphoinositide-3 Kinase Inhibitors
View on PubMed DOI

Learning the Exciton Properties of Azo-dyes.

The journal of physical chemistry letters Jun 22, 2021
The determination of electronic excited state (ES) properties is the cornerstone of theoretical photochemistry. Yet, traditional ES methods become impractical when applied to fairly large molecules, or when used on thousands of systems. Machine lear...
Models, Molecular Quantum Theory Coloring Agents Machine Learning Azo Compounds Molecular Conformation
View on PubMed DOI

ChemBioSim: Enhancing Conformal Prediction of In Vivo Toxicity by Use of Predicted Bioactivities.

Journal of chemical information and modeling Jun 21, 2021
Computational methods such as machine learning approaches have a strong track record of success in predicting the outcomes of in vitro assays. In contrast, their ability to predict in vivo endpoints is more limited due to the high number of parameter...
Molecular Conformation Liver Biological Assay Machine Learning
View on PubMed DOI

Machine Learning Strategies When Transitioning between Biological Assays.

Journal of chemical information and modeling Jun 21, 2021
Machine learning is widely used in drug development to predict activity in biological assays based on chemical structure. However, the process of transitioning from one experimental setup to another for the same biological endpoint has not been exten...
Biological Assay Molecular Conformation Machine Learning Retrospective Studies
View on PubMed DOI

Algebraic graph-assisted bidirectional transformers for molecular property prediction.

Nature communications Jun 10, 2021
The ability of molecular property prediction is of great significance to drug discovery, human health, and environmental protection. Despite considerable efforts, quantitative prediction of various molecular properties remains a challenge. Although s...
Pharmaceutical Preparations Drug-Related Side Effects and Adverse Reactions Hydrophobic and Hydrophilic Interactions Blood-Brain Barrier Drug Discovery Databases, Chemical Molecular Conformation Neural Networks, Computer Machine Learning Algorithms Computer Simulation
View on PubMed DOI

Enhancement of protein thermostability by three consecutive mutations using loop-walking method and machine learning.

Scientific reports Jun 4, 2021
We developed a method to improve protein thermostability, "loop-walking method". Three consecutive positions in 12 loops of Burkholderia cepacia lipase were subjected to random mutagenesis to make 12 libraries. Screening allowed us to identify L7 as ...
Computational Biology Escherichia coli Proteins Machine Learning Mutagenesis, Site-Directed Protein Engineering Lipase Burkholderia cepacia Mutation Polymerase Chain Reaction Molecular Dynamics Simulation Hot Temperature Kinetics Enzyme Stability Molecular Conformation Mutagenesis Plasmids Hydrolases
View on PubMed DOI

Deep Learning-Based Conformal Prediction of Toxicity.

Journal of chemical information and modeling May 27, 2021
Predictive modeling for toxicity can help reduce risks in a range of applications and potentially serve as the basis for regulatory decisions. However, the utility of these predictions can be limited if the associated uncertainty is not adequately qu...
Deep Learning Humans Molecular Conformation Neural Networks, Computer Uncertainty Machine Learning
View on PubMed DOI

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...
Small Molecule Libraries Protein Interaction Mapping Kelch-Like ECH-Associated Protein 1 NF-E2-Related Factor 2 Binding Sites Molecular Docking Simulation Protein Binding Humans Drug Discovery Structure-Activity Relationship Machine Learning Protein Interaction Maps Molecular Dynamics Simulation Molecular Structure Ligands Molecular Conformation
View on PubMed DOI
Popular Topics
Recent Journals