AIMC Topic: Molecular Structure

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Imputation of Assay Bioactivity Data Using Deep Learning.

Journal of chemical information and modeling Feb 21, 2019
We describe a novel deep learning neural network method and its application to impute assay pIC values. Unlike conventional machine learning approaches, this method is trained on sparse bioactivity data as input, typical of that found in public and c...
Pharmaceutical Preparations Biological Assay Quantitative Structure-Activity Relationship Databases, Pharmaceutical Drug Discovery Deep Learning Molecular Structure
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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...
Molecular Structure Antineoplastic Agents Gallic Acid Time Factors PC-3 Cells Cell Line, Tumor Drug Screening Assays, Antitumor Cell Proliferation Structure-Activity Relationship Support Vector Machine Models, Molecular Dose-Response Relationship, Drug Artificial Intelligence Machine Learning Algorithms Humans
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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...
Acyl Coenzyme A Machine Learning Software Proteins Models, Molecular Molecular Structure Esters Humans
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NP-Scout: Machine Learning Approach for the Quantification and Visualization of the Natural Product-Likeness of Small Molecules.

Biomolecules Jan 24, 2019
Natural products (NPs) remain the most prolific resource for the development of smallmolecule drugs. Here we report a new machine learning approach that allows the identification of natural products with high accuracy. The method also generates simil...
Molecular Structure Small Molecule Libraries Machine Learning Biological Products
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Machine Learning Models for the Prediction of Chemotherapy-Induced Peripheral Neuropathy.

Pharmaceutical research Jan 7, 2019
PURPOSE: Chemotherapy-induced peripheral neuropathy (CIPN) is a common adverse side effect of cancer chemotherapy that can be life debilitating and cause extreme pain. The multifactorial and poorly understood mechanisms of toxicity have impeded the i...
Humans Drug Design Antineoplastic Agents Incidence Structure-Activity Relationship Neural Networks, Computer Machine Learning Neoplasms Molecular Structure Peripheral Nervous System Diseases
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Prediction of matrix metal proteinases-12 inhibitors by machine learning approaches.

Journal of biomolecular structure & dynamics Dec 24, 2018
Matrix metal proteinases-12 (MMP-12) is a hot pharmaceutical target on the treatment of many human diseases. There's a crying need for designing and finding new MMP-12 inhibitors. In this work, four machine learning approaches, support vector machine...
Matrix Metalloproteinase Inhibitors Matrix Metalloproteinase 12 Support Vector Machine Molecular Structure Quantitative Structure-Activity Relationship Machine Learning Drug Discovery ROC Curve Algorithms Reproducibility of Results
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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...
Cheminformatics Models, Molecular Molecular Structure Databases, Pharmaceutical Pharmaceutical Preparations Drug Design Deep Learning
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Near-infrared mito-specific fluorescent probe for ratiometric detection and imaging of alkaline phosphatase activity with high sensitivity.

Journal of materials chemistry. B Dec 19, 2018
Fluorescent probe-based analytical methods for biological species have gained increasing attention for their powerful detection and imaging capabilities. However, it is still occasionally problematic for accurate analyses due to the influence of the ...
Surface Properties Carbocyanines Infrared Rays Oxygen Humans Optical Imaging Fluorescent Dyes Cell Line Particle Size Alkaline Phosphatase Molecular Structure Spectrometry, Fluorescence
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Peroxidase-like activity of acetylcholine-based colorimetric detection of acetylcholinesterase activity and an organophosphorus inhibitor.

Journal of materials chemistry. B Dec 18, 2018
Colorimetric detection of acetylcholinesterase (AChE) and its inhibitor organophosphates (OPs) is attractive for its convenience, but the addition of exogenous catalyst to produce a chromogenic agent may result in complexity and interference. Herein,...
Organophosphorus Compounds Acetylcholinesterase Humans Cholinesterase Inhibitors Colorimetry Acetylcholine Molecular Structure
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Hispaglabridin B, a constituent of liquorice identified by a bioinformatics and machine learning approach, relieves protein-energy wasting by inhibiting forkhead box O1.

British journal of pharmacology Dec 4, 2018
BACKGROUND AND PURPOSE: Liquorice is the root of Glycyrrhiza glabra, which is a popular food in Europe and China that has previously shown benefits for skeletal fatigue and nutrient metabolism. However, the mechanism and active ingredients remain lar...
Computational Biology Plant Extracts Mice, Inbred C57BL Dose-Response Relationship, Drug Muscle, Skeletal Structure-Activity Relationship Animals Male Muscular Atrophy Mice Benzopyrans Machine Learning Forkhead Box Protein O1 Glycyrrhiza Plant Roots Transcription, Genetic Models, Molecular Molecular Structure
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