ArticleCommunications chemistry2023
Impact of conformation and intramolecular interactions on vibrational circular dichroism spectra identified with machine learning.
Article in Communications chemistry, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
3 citing papers in PubMed.
- Representative Conformational Sampling for Chiroptical Analysis of the Flexible Dopamine Agonist Rotigotine.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Induced Chirality and Vibrational Optical Activity in an Ionic-Liquid Anion.Angewandte Chemie (International ed. in English) · 2025Article
- Machine Learning Classification of Chirality and Optical Rotation Using a Simple One-Hot Encoded Cartesian Coordinate Molecular Representation.Journal of chemical information and modeling · 2025Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
Vibrational Circular Dichroism (VCD) spectra often differ strongly from one conformer to another, even within the same absolute configuration of a molecule. Simulated molecular VCD spectra typically require expensive quantum chemical calculations for all conformers to generate a Boltzmann averaged total spectrum. This paper reports whether machine learning (ML) can partly replace these quantum chemical calculations by capturing the intricate connection between a conformer geometry and its VCD spectrum. Three hypotheses concerning the added value of ML are tested. First, it is shown that for a single stereoisomer, ML can predict the VCD spectrum of a conformer from solely the conformer geometry. Second, it is found that the ML approach results in important time savings. Third, the ML model produced is unfortunately hardly transferable from one stereoisomer to another.
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Registered trials
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