AIMC Topic: Molecular Structure

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Artificial Intelligence Based Design of Polymers and Metal Composites: A Perspective.

Current topics in medicinal chemistry Jan 1, 2020
Nanocomposites Surface Properties Databases, Chemical Quantitative Structure-Activity Relationship Nanotubes Molecular Structure Metal Nanoparticles Polymers Artificial Intelligence
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Strategies for Design of Molecular Structures with a Desired Pharmacophore Using Deep Reinforcement Learning.

Chemical & pharmaceutical bulletin Jan 1, 2020
The goal of drug design is to discover molecular structures that have suitable pharmacological properties in vast chemical space. In recent years, the use of deep generative models (DGMs) is getting a lot of attention as an effective method of genera...
Drug Evaluation, Preclinical Drug Design Deep Learning Protein Binding Molecular Structure
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Studies for Bacterystic Evaluation against of 2-Naphthoic Acid Analogues.

Current topics in medicinal chemistry Jan 1, 2020
BACKGROUND: Staphylococcus aureus is a gram-positive spherical bacterium commonly present in nasal fossae and in the skin of healthy people; however, in high quantities, it can lead to complications that compromise health. The pathologies involved in...
Machine Learning Molecular Structure Anti-Bacterial Agents Microbial Sensitivity Tests Drug Evaluation, Preclinical Staphylococcus aureus Naphthalenes Models, Molecular
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In silico Prediction of Inhibitory Constant of Thrombin Inhibitors Using Machine Learning.

Combinatorial chemistry & high throughput screening Jan 1, 2018
BACKGROUND: Thrombin is the central protease of the vertebrate blood coagulation cascade, which is closely related to cardiovascular diseases. The inhibitory constant Ki is the most significant property of thrombin inhibitors.
Computer Simulation Drug Discovery Support Vector Machine Anticoagulants Models, Molecular Molecular Structure Humans Machine Learning Linear Models Thermodynamics Quantitative Structure-Activity Relationship Thrombin
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A Network Integration Method for Deciphering the Types of Metabolic Pathway of Chemicals with Heterogeneous Information.

Combinatorial chemistry & high throughput screening Jan 1, 2018
AIM AND OBJECTIVE: A metabolic pathway is an important type of biological pathway, which is composed of a series of chemical reactions. It provides essential molecules and energies for living organisms. To date, several metabolic pathways have been u...
Computational Biology Metabolic Networks and Pathways Organic Chemicals Support Vector Machine Models, Molecular Structure-Activity Relationship Molecular Structure
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Predicting Inhibitors for Multidrug Resistance Associated Protein-2 Transporter by Machine Learning Approach.

Combinatorial chemistry & high throughput screening Jan 1, 2018
BACKGROUND: The efflux transporter multidrug resistance associated protein-2 belongs to ATP-binding cassette superfamily which plays an important role in multidrug resistance and drugdrug interactions. Efflux transporters are considered to be importa...
Quantitative Structure-Activity Relationship Databases, Pharmaceutical Multidrug Resistance-Associated Proteins Multidrug Resistance-Associated Protein 2 Drug Discovery Support Vector Machine Molecular Structure Machine Learning Algorithms
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Machine Learning-Based Modeling of Drug Toxicity.

Methods in molecular biology (Clifton, N.J.) Jan 1, 2018
Toxicity is an important reason for the failure of drug research and development (R&D). The traditional experimental testings for chemical toxicity profile are costly and time-consuming. Therefore, it is attractive to develop the effective and accura...
Carcinogenesis Molecular Structure Internet Software Drug Design Ligands Quantitative Structure-Activity Relationship Sequence Homology, Amino Acid Pharmaceutical Preparations Models, Biological Drug-Related Side Effects and Adverse Reactions Humans Machine Learning Ether-A-Go-Go Potassium Channels
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Editor's Highlight: Identification of Any Structure-Specific Hepatotoxic Potential of Different Pyrrolizidine Alkaloids Using Random Forests and Artificial Neural Networks.

Toxicological sciences : an official journal of the Society of Toxicology Dec 1, 2017
Pyrrolizidine alkaloids (PAs) are characteristic metabolites of some plant families and form a powerful defense mechanism against herbivores. More than 600 different PAs are known. PAs are ester alkaloids composed of a necine base and a necic acid, w...
Pyrrolizidine Alkaloids Humans Cyclic N-Oxides Algorithms Risk Assessment Heterocyclic Compounds, 2-Ring Quantitative Structure-Activity Relationship Neural Networks, Computer Liver Dicarboxylic Acids Machine Learning Databases, Factual Molecular Structure Chemical and Drug Induced Liver Injury Reproducibility of Results
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Deep learning-based subdivision approach for large scale macromolecules structure recovery from electron cryo tomograms.

Bioinformatics (Oxford, England) Jul 15, 2017
MOTIVATION: Cellular Electron CryoTomography (CECT) enables 3D visualization of cellular organization at near-native state and in sub-molecular resolution, making it a powerful tool for analyzing structures of macromolecular complexes and their spati...
Machine Learning Molecular Structure Image Processing, Computer-Assisted Electron Microscope Tomography Cluster Analysis
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[Lignans from barks of Ailanthus altissima].

Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica Dec 1, 2016
Eleven lignans were isolated from the ethanol extract of the barks of Ailanthus altissima through various column chromatography methods including silica gel, Sephadex LH-20, ODS and HPLC. By physical, chemical and comprehensive spectroscopic methods,...
Molecular Structure Phytochemicals Plant Bark Ailanthus Lignans
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