AIMC Topic: Models, Molecular

Clear Filters Showing 471 to 480 of 759 articles

MoDeSuS: A Machine Learning Tool for Selection of Molecular Descriptors in QSAR Studies Applied to Molecular Informatics.

BioMed research international Feb 17, 2019
The selection of the most relevant molecular descriptors to describe a target variable in the context of QSAR (Quantitative Structure-Activity Relationship) modelling is a challenging combinatorial optimization problem. In this paper, a novel softwar...
Machine Learning Software Models, Molecular Quantitative Structure-Activity Relationship
View on PubMed DOI

Time-dependent AI-Modeling of the anticancer efficacy of synthesized gallic acid analogues.

Computational biology and chemistry Feb 16, 2019
BACKGROUND/AIM: Main objective of this study is mapping of the anticancer efficacy of synthesized gallic acid analogues using modeling and artificial intelligence (AI) over a large range of concentrations and exposure times to explore the underline m...
Cell Line, Tumor Cell Proliferation Support Vector Machine Artificial Intelligence Algorithms Models, Molecular Humans Machine Learning Antineoplastic Agents Molecular Structure Time Factors Gallic Acid PC-3 Cells Dose-Response Relationship, Drug Drug Screening Assays, Antitumor Structure-Activity Relationship
View on PubMed DOI

Identification of coenzyme-binding proteins with machine learning algorithms.

Computational biology and chemistry Jan 28, 2019
The coenzyme-binding proteins play a vital role in the cellular metabolism processes, such as fatty acid biosynthesis, enzyme and gene regulation, lipid synthesis, particular vesicular traffic, and β-oxidation donation of acyl-CoA esters. Based on th...
Esters Acyl Coenzyme A Machine Learning Software Proteins Models, Molecular Molecular Structure Humans
View on PubMed DOI

Hit Dexter 2.0: Machine-Learning Models for the Prediction of Frequent Hitters.

Journal of chemical information and modeling Jan 25, 2019
Assay interference caused by small molecules continues to pose a significant challenge for early drug discovery. A number of rule-based and similarity-based approaches have been derived that allow the flagging of potentially "badly behaving compounds...
Small Molecule Libraries Databases, Pharmaceutical ROC Curve Protein Binding Proteins High-Throughput Screening Assays Binding Sites Models, Molecular Pharmaceutical Preparations Machine Learning
View on PubMed DOI

Predictive Multitask Deep Neural Network Models for ADME-Tox Properties: Learning from Large Data Sets.

Journal of chemical information and modeling Jan 24, 2019
Successful drug discovery projects require control and optimization of compound properties related to pharmacokinetics, pharmacodynamics, and safety. While volume and chemotype coverage of public and corporate ADME-Tox (absorption, distribution, excr...
Humans Models, Biological Permeability Quantitative Structure-Activity Relationship Databases, Pharmaceutical Caco-2 Cells Neural Networks, Computer Models, Molecular Drug Design Pharmaceutical Preparations Models, Statistical
View on PubMed DOI

DeepCDpred: Inter-residue distance and contact prediction for improved prediction of protein structure.

PloS one Jan 8, 2019
Rapid, accurate prediction of protein structure from amino acid sequence would accelerate fields as diverse as drug discovery, synthetic biology and disease diagnosis. Massively improved prediction of protein structures has been driven by improving t...
Deep Learning Computational Biology Support Vector Machine Algorithms Amino Acid Sequence Protein Structure, Tertiary Sequence Analysis, Protein Proteins Databases, Protein Models, Molecular
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...
Software Molecular Docking Simulation Protein Interaction Maps Proteins Databases, Protein Protein Binding Computational Biology Humans Binding Sites Models, Molecular Protein Interaction Mapping Protein Conformation Structural Homology, Protein Gene Ontology
View on PubMed DOI

Data-driven supervised learning of a viral protease specificity landscape from deep sequencing and molecular simulations.

Proceedings of the National Academy of Sciences of the United States of America Dec 26, 2018
Biophysical interactions between proteins and peptides are key determinants of molecular recognition specificity landscapes. However, an understanding of how molecular structure and residue-level energetics at protein-peptide interfaces shape these l...
Hepacivirus Antiviral Agents Structure-Activity Relationship Substrate Specificity High-Throughput Nucleotide Sequencing Metabolomics Peptide Hydrolases Models, Molecular Drug Resistance, Viral Energy Metabolism Supervised Machine Learning Serine Proteases Viral Nonstructural Proteins
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...
Protein Conformation Models, Molecular Oligonucleotide Probes Salmonella Deoxyribonucleases Time Factors Nucleic Acid Conformation Limit of Detection Food Microbiology Food Safety
View on PubMed DOI

De Novo Molecule Design by Translating from Reduced Graphs to SMILES.

Journal of chemical information and modeling Dec 21, 2018
A key component of automated molecular design is the generation of compound ideas for subsequent filtering and assessment. Recently deep learning approaches have been explored as alternatives to traditional de novo molecular design techniques. Deep l...
Drug Design Cheminformatics Deep Learning Models, Molecular Databases, Pharmaceutical Molecular Structure Pharmaceutical Preparations
View on PubMed DOI
Popular Topics
Recent Journals