Stereoisomerism

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Artificial neural networks to model the enantioresolution of structurally unrelated neutral and basic compounds with cellulose tris(3,5-dimethylphenylcarbamate) chiral stationary phase and aqueous-acetonitrile mobile phases.

Journal of chromatography. A Apr 11, 2022
Artificial neural networks (ANN; feed-forward mode) are used to quantitatively estimate the enantioresolution (Rs) in cellulose tris(3,5-dimethylphenylcarbamate) of chiral molecules from their structural information. To the best of our knowledge, for...
Chromatography, High Pressure Liquid Acetonitriles Stereoisomerism Phenylcarbamates Neural Networks, Computer Cellulose
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A photonic crystal fiber-based fluorescence sensor for simultaneous and sensitive detection of lactic acid enantiomers.

Analytical and bioanalytical chemistry Jan 13, 2022
A photonic crystal fiber (PCF)-based fluorescence sensor is developed for rapid and sensitive detection of lactic acid (LA) enantiomers in serum samples. The sensor is fabricated by chemical binding dual enzymes on the inner surface of the PCF with n...
Limit of Detection Equipment Design Lasers L-Lactate Dehydrogenase Lactic Acid Microscopy, Electron, Scanning Enzymes, Immobilized Reproducibility of Results Sensitivity and Specificity Optics and Photonics Humans Fluorescence Stereoisomerism Spectroscopy, Fourier Transform Infrared
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Machine Learning Classification of One-Chiral-Center Organic Molecules According to Optical Rotation.

Journal of chemical information and modeling Dec 22, 2020
In this study, machine learning algorithms were investigated for the classification of organic molecules with one carbon chiral center according to the sign of optical rotation. Diverse heterogeneous data sets comprising up to 13,080 compounds and th...
Neural Networks, Computer Machine Learning Algorithms Molecular Structure Stereoisomerism Optical Rotation
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Cautionary Guidelines for Machine Learning Studies with Combinatorial Datasets.

ACS combinatorial science Oct 1, 2020
Regression modeling is becoming increasingly prevalent in organic chemistry as a tool for reaction outcome prediction and mechanistic interrogation. Frequently, to acquire the requisite amount of data for such studies, researchers employ combinatoria...
Machine Learning Databases, Factual Catalysis Imines Models, Chemical Stereoisomerism Sulfhydryl Compounds Combinatorial Chemistry Techniques Quantitative Structure-Activity Relationship
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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...
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Drug Design Cell Line, Tumor Neuroprotective Agents Biological Products Humans Machine Learning Molecular Docking Simulation Stereoisomerism Molecular Structure Ligands Drug Evaluation, Preclinical Acetylcholinesterase Alzheimer Disease Cholinesterase Inhibitors Galantamine
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A machine learning approach for reliable prediction of amino acid interactions and its application in the directed evolution of enantioselective enzymes.

Scientific reports Nov 13, 2018
Directed evolution is an important research activity in synthetic biology and biotechnology. Numerous reports describe the application of tedious mutation/screening cycles for the improvement of proteins. Recently, knowledge-based approaches have fac...
Directed Molecular Evolution Epoxide Hydrolases Catalytic Domain Stereoisomerism Substrate Specificity Machine Learning Models, Molecular Mutation Aspergillus niger
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Application of molecular docking and PSO-SVR intelligent approaches in antimalarial activity prediction of enantiomeric cycloguanil analogues.

SAR and QSAR in environmental research Nov 1, 2018
A series of antifolate compounds, i.e. 1-(4-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine, or cycloguanil analogues, have shown effective inhibiting properties against Plasmodium falciparum dihydrofolate reductase (PfDHFR). In this work, the ...
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Substrate Specificity Triazines Proguanil Tetrahydrofolate Dehydrogenase Quantitative Structure-Activity Relationship Stereoisomerism Folic Acid Antagonists Reproducibility of Results Molecular Docking Simulation Protein Binding Plasmodium falciparum Molecular Structure Antimalarials Enzyme Inhibitors Machine Learning Algorithms
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Algorithmic Analysis of Cahn-Ingold-Prelog Rules of Stereochemistry: Proposals for Revised Rules and a Guide for Machine Implementation.

Journal of chemical information and modeling Aug 17, 2018
The most recent version of the Cahn-Ingold-Prelog rules for the determination of stereodescriptors as described in Nomenclature of Organic Chemistry: IUPAC Recommendations and Preferred Names 2013 (the "Blue Book"; Favre and Powell. Royal Society of ...
Structure-Activity Relationship Models, Molecular Molecular Structure Stereoisomerism Software Algorithms Computer Simulation Machine Learning Organic Chemicals
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Design and synthesis of cell selective α/β-diastereomeric peptidomimetic with potent in vivo antibacterial activity against methicillin resistant S. Aureus.

Bioorganic chemistry Dec 26, 2017
Design of therapeutically viable antimicrobial peptides with cell selectivity against microorganisms is an important step towards the development of new antimicrobial agents. Here, we report four de novo designed, short amphipathic sequences based on...
Peptidomimetics Animals Keratinocytes Phosphatidylglycerols Mice, Inbred BALB C Microbial Sensitivity Tests Enterococcus faecalis Stereoisomerism Amino Acid Sequence Escherichia coli Humans Phosphatidylcholines Acinetobacter baumannii Pseudomonas aeruginosa Methicillin-Resistant Staphylococcus aureus Erythrocytes Anti-Bacterial Agents Hemolysis Female Lipid Bilayers
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The use of marine-derived fungi for preparation of enantiomerically pure alcohols.

Applied microbiology and biotechnology Dec 20, 2017
A highly enantioselective and minimally polluting approach to optically pure chiral alcohols is developed using cheap, readily available and sustainable marine-derived fungi as catalysts. An evaluation of the synthetic potential of 13 Chinese marine ...
Substrate Specificity Ketones Oxidation-Reduction Catalysis Aquatic Organisms Industrial Microbiology Fungi Alcohols Alcohol Oxidoreductases Stereoisomerism
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