AIMC Topic: Drug Evaluation, Preclinical

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Automating a Magnetic 3D Spheroid Model Technology for High-Throughput Screening.

SLAS technology Jun 21, 2019
Affordable and physiologically relevant three-dimensional (3D) cell-based assays used in high-throughput screening (HTS) are on the rise in early drug discovery. These technologies have been aided by the recent adaptation of novel microplate treatmen...
High-Throughput Screening Assays Magnetics Cell Culture Techniques Spheroids, Cellular Automation, Laboratory Robotics Drug Evaluation, Preclinical
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Design of Natural-Product-Inspired Multitarget Ligands by Machine Learning.

ChemMedChem May 16, 2019
A virtual screening protocol based on machine learning models was used to identify mimetics of the natural product (-)-galantamine. This fully automated approach identified eight compounds with bioactivities on at least one of the macromolecular targ...
Acetylcholinesterase Machine Learning Molecular Docking Simulation Cholinesterase Inhibitors Drug Design Galantamine Humans Stereoisomerism Biological Products Drug Evaluation, Preclinical Cell Line, Tumor Molecular Structure Alzheimer Disease Neuroprotective Agents Ligands
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Identification of the lipid-lowering component of triterpenes from Alismatis rhizoma based on the MRM-based characteristic chemical profiles and support vector machine model.

Analytical and bioanalytical chemistry May 14, 2019
It has been demonstrated that triterpenes in Alismatis rhizoma (Zexie in Chinese, ZX) contributed to the lipid-lowering effect on high-fat diet-induced hyperlipidemia. Alisol B 23-acetate, one of the abundant triterpenes in ZX, was used as the marker...
Animals Drug Discovery Mice Lipid Metabolism Triterpenes Drug Evaluation, Preclinical Chromatography, High Pressure Liquid Support Vector Machine Lipids Adipogenesis 3T3-L1 Cells Tandem Mass Spectrometry Rhizome Hyperlipidemias Hypolipidemic Agents Alismataceae
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Development of Simplified in Vitro P-Glycoprotein Substrate Assay and in Silico Prediction Models To Evaluate Transport Potential of P-Glycoprotein.

Molecular pharmaceutics Apr 16, 2019
For efficient drug discovery and screening, it is necessary to simplify P-glycoprotein (P-gp) substrate assays and to provide in silico models that predict the transport potential of P-gp. In this study, we developed a simplified in vitro screening m...
LLC-PK1 Cells Protein Transport Intestinal Absorption ATP Binding Cassette Transporter, Subfamily B ATP Binding Cassette Transporter, Subfamily B, Member 1 Drug Evaluation, Preclinical Central Nervous System Agents Data Accuracy Cell Membrane Permeability Transfection Biological Availability Animals Drug Discovery Swine Machine Learning Computer Simulation Reproducibility of Results
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Improved Method of Structure-Based Virtual Screening via Interaction-Energy-Based Learning.

Journal of chemical information and modeling Mar 18, 2019
Virtual screening is a promising method for obtaining novel hit compounds in drug discovery. It aims to enrich potentially active compounds from a large chemical library for further biological experiments. However, the accuracy of current virtual scr...
Molecular Docking Simulation User-Computer Interface Machine Learning Protein Conformation Proteins Cheminformatics Thermodynamics Drug Evaluation, Preclinical Ligands
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De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping.

Journal of chemical information and modeling Mar 5, 2019
Here we show that Generative Topographic Mapping (GTM) can be used to explore the latent space of the SMILES-based autoencoders and generate focused molecular libraries of interest. We have built a sequence-to-sequence neural network with Bidirection...
Drug Design Deep Learning Drug Evaluation, Preclinical Small Molecule Libraries Ligands Molecular Docking Simulation Receptor, Adenosine A2A Catalytic Domain
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DeepChemStable: Chemical Stability Prediction with an Attention-Based Graph Convolution Network.

Journal of chemical information and modeling Feb 21, 2019
In the drug discovery process, unstable compounds in storage can lead to false positive or false negative bioassay conclusions. Prediction of the chemical stability of a compound by de novo methods is complex. Chemical instability prediction is commo...
Drug Evaluation, Preclinical Drug Stability Computer Graphics Cheminformatics Deep Learning
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Discovering highly selective and diverse PPAR-delta agonists by ligand based machine learning and structural modeling.

Scientific reports Jan 31, 2019
PPAR-δ agonists are known to enhance fatty acid metabolism, preserving glucose and physical endurance and are suggested as candidates for treating metabolic diseases. None have reached the clinic yet. Our Machine Learning algorithm called "Iterative ...
Drug Evaluation, Preclinical Humans Metabolic Diseases Machine Learning PPAR delta Molecular Docking Simulation Databases, Protein
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Prediction of Membrane Permeation of Drug Molecules by Combining an Implicit Membrane Model with Machine Learning.

Journal of chemical information and modeling Dec 27, 2018
Lipid membrane permeation of drug molecules was investigated with Heterogeneous Dielectric Generalized Born (HDGB)-based models using solubility-diffusion theory and machine learning. Free energy profiles were obtained for neutral molecules by the st...
Drug Evaluation, Preclinical Cell Membrane Permeability Thermodynamics Machine Learning Models, Biological
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Dry olive leaf extract attenuates DNA damage induced by estradiol and diethylstilbestrol in human peripheral blood cells in vitro.

Mutation research. Genetic toxicology and environmental mutagenesis Dec 21, 2018
Phenolic groups of steroidal or nonsteroidal estrogens can redox cycle, leading to oxidative stress, where creation of reactive oxygen species are recognized as the main mechanism of their DNA damage properties. Dry olive (Olea europaea L.) leaf extr...
Blood Cells Estradiol Comet Assay Antioxidants Free Radical Scavengers Diethylstilbestrol Plant Extracts Adult Estrogen Antagonists DNA Damage Plant Leaves Dose-Response Relationship, Drug Humans Male Drug Evaluation, Preclinical Female Oxidative Stress Reactive Oxygen Species Oxidation-Reduction Olea Young Adult
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