AIMC Topic: Optical Rotation

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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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Using Extraordinary Optical Transmission to Quantify Cardiac Biomarkers in Human Serum.

Journal of visualized experiments : JoVE Dec 13, 2017
For a biosensing platform to have clinical relevance in point-of-care (POC) settings, assay sensitivity, reproducibility, and ability to reliably monitor analytes against the background of human serum are crucial. Nanoimprinting lithography (NIL) was...
Humans Biomarkers Sensitivity and Specificity Troponin T Surface Plasmon Resonance Optical Rotation
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Machine Learning Classification of Chirality and Optical Rotation Using a Simple One-Hot Encoded Cartesian Coordinate Molecular Representation.

Journal of chemical information and modeling May 12, 2025
Absolute stereochemical configurations and optical rotations were computed for 121,416 molecular structures from the QM9 quantum chemistry data set using density functional theory. A representation for the molecules was developed using Cartesian coor...
Machine Learning Algorithms Models, Molecular Quantum Theory Stereoisomerism Optical Rotation
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