AIMC Topic: Ligands

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More Than Just a Removal Service: Scavenger Receptors in Leukocyte Trafficking.

Frontiers in immunology Dec 12, 2018
Scavenger receptors are a highly diverse superfamily of proteins which are grouped by their inherent ability to bind and internalize a wide array of structurally diverse ligands which can be either endogenous or exogenous in nature. Consequently, sca...
Ligands Homeostasis Protein Transport Receptors, Scavenger Lipoproteins, LDL Leukocytes Atherosclerosis Humans Cell Movement Apoptosis
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An overview of neural networks for drug discovery and the inputs used.

Expert opinion on drug discovery Nov 17, 2018
: Artificial intelligence systems based on neural networks (NNs) find rules for drug discovery according to training molecules, but first, the molecules need to be represented in certain ways. Molecular descriptors and fingerprints have been used as ...
Drug Discovery Deep Learning Ligands Humans Neural Networks, Computer Artificial Intelligence Drug Design
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Learning protein binding affinity using privileged information.

BMC bioinformatics Nov 15, 2018
BACKGROUND: Determining protein-protein interactions and their binding affinity are important in understanding cellular biological processes, discovery and design of novel therapeutics, protein engineering, and mutagenesis studies. Due to the time an...
Machine Learning Algorithms Reproducibility of Results Support Vector Machine Proteins Amino Acid Sequence Ligands ROC Curve Protein Binding Computational Biology
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Boosted feature selectors: a case study on prediction P-gp inhibitors and substrates.

Journal of computer-aided molecular design Oct 26, 2018
Feature selection is commonly used as a preprocessing step to machine learning for improving learning performance, lowering computational complexity and facilitating model interpretation. This paper proposes the application of boosting feature select...
Decision Trees Molecular Structure Ligands Quantitative Structure-Activity Relationship ATP Binding Cassette Transporter, Subfamily B Algorithms Protein Binding Support Vector Machine Machine Learning
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Protein Family-Specific Models Using Deep Neural Networks and Transfer Learning Improve Virtual Screening and Highlight the Need for More Data.

Journal of chemical information and modeling Oct 16, 2018
Machine learning has shown enormous potential for computer-aided drug discovery. Here we show how modern convolutional neural networks (CNNs) can be applied to structure-based virtual screening. We have coupled our densely connected CNN (DenseNet) wi...
Humans Neural Networks, Computer Drug Discovery Proteins Databases, Protein Machine Learning Molecular Docking Simulation Computer-Aided Design Ligands Databases, Pharmaceutical
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Deep learning and virtual drug screening.

Future medicinal chemistry Oct 5, 2018
Current drug development is still costly and slow given tremendous technological advancements in drug discovery and medicinal chemistry. Using machine learning (ML) to virtually screen compound libraries promises to fix this for generating drug leads...
Ligands Neural Networks, Computer Drug Discovery Deep Learning Humans
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The Rational Discovery of a Tau Aggregation Inhibitor.

Biochemistry Oct 5, 2018
Intrinsically disordered proteins play vital roles in biology, and their dysfunction contributes to many major disease states. These proteins remain challenging targets for rational ligand discovery or drug design because they are highly dynamic and ...
tau Proteins Protein Aggregates Machine Learning Molecular Docking Simulation Ligands Humans
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RASPELD to Perform High-End Screening in an Academic Environment toward the Development of Cancer Therapeutics.

ChemMedChem Aug 23, 2018
The identification of compounds for dissecting biological functions and the development of novel drug molecules are central tasks that often require screening campaigns. However, the required architecture is cost- and time-intensive. Herein we descri...
Education, Graduate Kelch-Like ECH-Associated Protein 1 Drug Evaluation, Preclinical Biological Assay Ligands NF-E2-Related Factor 2 Small Molecule Libraries ErbB Receptors Protein Kinase Inhibitors Dose-Response Relationship, Drug Robotics Mutation Humans Antineoplastic Agents Protein Binding
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Mathematical deep learning for pose and binding affinity prediction and ranking in D3R Grand Challenges.

Journal of computer-aided molecular design Aug 16, 2018
Advanced mathematics, such as multiscale weighted colored subgraph and element specific persistent homology, and machine learning including deep neural networks were integrated to construct mathematical deep learning models for pose and binding affin...
Crystallography, X-Ray Protein Conformation Receptors, Cytoplasmic and Nuclear Binding Sites Thermodynamics Cathepsins Databases, Protein Protein Kinases Ligands Drug Design Deep Learning Protein Binding Molecular Docking Simulation Computer-Aided Design
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Insight Analysis of Promiscuous Estrogen Receptor α-Ligand Binding by a Novel Machine Learning Scheme.

Chemical research in toxicology Jul 30, 2018
Estrogen receptor α (ERα) plays a significant role in occurrence of breast cancer and may cause various adverse side-effects when ERα is an off-target protein. A theoretical model was derived to predict the binding affinity of ERα using the pharmacop...
Support Vector Machine Models, Molecular Ligands Computer Simulation Reproducibility of Results Protein Binding Estrogen Receptor alpha Quantitative Structure-Activity Relationship Crystallography, X-Ray Protein Conformation Humans Machine Learning
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