Journal of chemical information and modelingMolecular StructureSpectrophotometryInfraredSupport Vector Machine
Developing a Hybrid Molecular Representation Combining Chemical Structure and MIR Spectral Data: A LogP Prediction Case Study.
Kacper Tomaszewski, Rafał Kurczab
Published: 202510.1021/acs.jcim.5c01574
Abstract
A novel hybrid molecular fingerprint that integrates chemical structure and mid-infrared (MIR) spectral data into a compact 101-bit binary descriptor was presented. Each bit reflects both the presence of a molecular substructure and a corresponding a…
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