Mordred: a molecular descriptor calculator [PDF]
Journal of Cheminformatics, 2018 Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software programs have been developed.
Hirotomo Moriwaki +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 ...
Yasunari Matsuzaka, Yoshihiro Uesawa
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Prediction of Blood-Brain Barrier Penetration (BBBP) Based on Molecular Descriptors of the Free-Form and In-Blood-Form Datasets [PDF]
Molecules, 2021 The blood-brain barrier (BBB) controls the entry of chemicals from the blood to the brain. Since brain drugs need to penetrate the BBB, rapid and reliable prediction of BBB penetration (BBBP) is helpful for drug development.
Hiroshi Sakiyama +2 more
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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]
Journal of XenobioticsRecently 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 ...
Yasuyuki Zushi
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Signature molecular descriptor : advanced applications. [PDF]
, 2010 In this work we report on the development of the Signature Molecular Descriptor (or Signature) for use in the solution of inverse design problems as well as in highthroughput screening applications. The ultimate goal of using Signature is to identify novel and non-intuitive chemical structures with optimal predicted properties for a given application ...
Visco, Donald Patrick, Jr. (Tennessee Technological University, Cookeville, TN)
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A New Graph-Based Molecular Descriptor Using the Canonical Representation of the Molecule [PDF]
The Scientific World Journal, 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.
Hamza Hentabli +3 more
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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.
Benjamin Bajželj +2 more
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On Molecular Descriptors of Carbon Nanocones [PDF]
Biomolecules, 2018 Many degree-based topological indices can be obtained from the closed-off M-polynomial of a carbon nanocone. These topological indices are numerical parameters that are associated with a structure and, in combination, determine the properties of the carbon nanocone.
Waqas Nazeer +4 more
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A molecular descriptor of intramolecular noncovalent interaction for regulating optoelectronic properties of organic semiconductors. [PDF]
Nat Commun, 2023 Liu M, Han X, Chen H, Peng Q, Huang H.
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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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