Mordred: a molecular descriptor calculator. [PDF]
J Cheminform, 2018 Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software programs have been developed.
Moriwaki H +3 more
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Ensemble Learning, Deep Learning-Based and Molecular Descriptor-Based Quantitative Structure-Activity Relationships. [PDF]
Molecules, 2023 A deep learning-based quantitative structure–activity relationship analysis, namely the molecular image-based DeepSNAP–deep learning method, can successfully and automatically capture the spatial and temporal features in an image generated from a three ...
Matsuzaka Y, Uesawa Y.
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Utilizing Molecular Descriptor Importance to Enhance Endpoint Predictions. [PDF]
ToxicsQuantitative structure–activity relationship (QSAR) models are essential for predicting endpoints that are otherwise challenging to estimate using other in silico approaches.
Bajželj B, Novič M, Drgan V.
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Mining Structural Information from Gas Chromatography-Electron-Impact Ionization-Mass Spectrometry Data for Analytical-Descriptor-Based Quantitative Structure-Activity Relationship. [PDF]
J XenobiotRecently developed quantitative structure–activity relationship (QSAR) prediction uses machine learning techniques with analytical signals from the full scan of mass spectra as input, and does not need exhaustive structural determination to assess ...
Zushi Y.
europepmc +2 more sources
A new graph-based molecular descriptor using the canonical representation of the molecule. [PDF]
ScientificWorldJournal, 2014 Molecular similarity is a pervasive concept in drug design. The basic idea underlying molecular similarity is the similar property principle, which states that structurally similar molecules will exhibit similar physicochemical and biological properties.
Hentabli H, Saeed F, Abdo A, Salim N.
europepmc +2 more sources
Collision Cross Section Prediction Based on Machine Learning
Molecules, 2023 Ion mobility-mass spectrometry (IM-MS) is a powerful separation technique providing an additional dimension of separation to support the enhanced separation and characterization of complex components from the tissue metabolome and medicinal herbs.
Xiaohang Li +8 more
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Biomolecules, 2021 Malaria remains by far one of the most threatening and dangerous illnesses caused by the plasmodium falciparum parasite. Chloroquine (CQ) and first-line artemisinin-based combination treatment (ACT) have long been the drug of choice for the treatment and
Medard Edmund Mswahili +4 more
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Comparison of Descriptor- and Fingerprint Sets in Machine Learning Models for ADME-Tox Targets
Frontiers in Chemistry, 2022 The screening of compounds for ADME-Tox targets plays an important role in drug design. QSPR models can increase the speed of these specific tasks, although the performance of the models highly depends on several factors, such as the applied molecular ...
Álmos Orosz +2 more
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Spherical harmonics coefficients for ligand-based virtual screening of cyclooxygenase inhibitors. [PDF]
PLoS ONE, 2011 Molecular descriptors are essential for many applications in computational chemistry, such as ligand-based similarity searching. Spherical harmonics have previously been suggested as comprehensive descriptors of molecular structure and properties.
Quan Wang +7 more
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Pharmaceutics, 2021 Successful drug administration to the central nervous system requires accurate adjustment of the drugs’ molecular properties. Therefore, structure-derived descriptors of potential brain therapeutic agents are essential for an early evaluation of ...
Armin Sebastian Guntner +3 more
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