AIMC Topic: Stereoisomerism
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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...
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...
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...
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 ...
Machine Learning
Algorithms
Molecular Structure
Antimalarials
Enzyme Inhibitors
Quantitative Structure-Activity Relationship
Reproducibility of Results
Molecular Docking Simulation
Protein Binding
Plasmodium falciparum
Triazines
Stereoisomerism
Proguanil
Folic Acid Antagonists
Tetrahydrofolate Dehydrogenase
Substrate Specificity
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 ...
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
Phosphatidylglycerols
Stereoisomerism
Mice, Inbred BALB C
Acinetobacter baumannii
Amino Acid Sequence
Hemolysis
Pseudomonas aeruginosa
Lipid Bilayers
Keratinocytes
Animals
Humans
Enterococcus faecalis
Anti-Bacterial Agents
Microbial Sensitivity Tests
Phosphatidylcholines
Female
Escherichia coli
Erythrocytes
Methicillin-Resistant Staphylococcus aureus
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 ...
FAME 2: Simple and Effective Machine Learning Model of Cytochrome P450 Regioselectivity.
Journal of chemical information and modeling
Aug 7, 2017
UNLABELLED: We report on the further development of FAst MEtabolizer (FAME; J. Chem. Inf.
Quantification of the 3α and 3β epimers of 25-hydroxyvitamin D in dried blood spots by LC-MS/MS using artificial whole blood calibration and chemical derivatization.
Talanta
Dec 28, 2016
While the biological function of the 3α epimer of 25-hydroxyvitamin D (25(OH)D) remains unknown, its presence needs to be accurately captured and separated from the main 3β epimer, to avoid positive bias in vitamin D status analyses. Several recent L...
Artificial neural network-based pharmacogenomic algorithm for warfarin dose optimization.
Pharmacogenomics
Dec 15, 2015
AIM: To develop more precise pharmacogenomic algorithm for prediction of safe and effective dose of warfarin.
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