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Subject : molecular descriptor

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Academic Journal

Molecular Descriptor Analysis of Polyphenylene Superhoneycomb Networks.

Authors : Krishnan, Sathish¹ (AUTHOR) ; Rajan, Bharati² (AUTHOR)

Source: Polycyclic Aromatic Compounds. 2023, Vol. 43 Issue 5, p4803-4815. 13p.

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Academic Journal

BCL::Mol2D—a robust atom environment descriptor for QSAR modeling and lead optimization.

Authors : Vu, Oanh¹; Mendenhall, Jeffrey¹; Altarawy, Doaa^2,3

Source: Journal of Computer-Aided Molecular Design. May2019, Vol. 33 Issue 5, p477-486. 10p.

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Academic Journal

New molecular descriptor of the 'structure-property' model for the estimation of ionization potentials of naphtho- and anthraquinones.

Authors : Dolomatov, M.; Kovaleva, E.¹

Source: Journal of Structural Chemistry. Sep2015, Vol. 56 Issue 5, p829-835. 7p.

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Academic Journal

One-two descriptor.

Authors : Vukičević, Damir¹ ; Bralo, Marin¹ ; Klarić, Ana¹

Source: Journal of Mathematical Chemistry. Aug2010, Vol. 48 Issue 2, p395-400. 6p. 2 Diagrams, 2 Graphs.

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Academic Journal

Computation of molecular description of supramolecular Fuchsine model useful in medical data.

Authors : Kosar, Zunaira¹ (AUTHOR); Zaman, Shahid¹ (AUTHOR); Ullah, Asad² (AUTHOR)

Source: Scientific Reports. 5/13/2024, Vol. 14 Issue 1, p1-8. 8p.

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Academic Journal

Mordred: a molecular descriptor calculator.

Authors : Moriwaki, Hirotomo¹ ; Tian, Yu-Shi¹ ; Kawashita, Norihito²

Source: Journal of Cheminformatics. 2/6/2018, Vol. 10 Issue 1, p0-0. 1p.

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Academic Journal

Optimal Dihedral Angle in Twisted Donor–Acceptor Organic Emitters for Maximized Thermally Activated Delayed Fluorescence.

Authors : Shi, Yuhao^1,2 (AUTHOR); Ma, Huili³ (AUTHOR); Sun, Zhiyu⁴ (AUTHOR)

Source: Angewandte Chemie. 12/19/2022, Vol. 134 Issue 51, p1-8. 8p.

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Academic Journal

Prediction of Blood-Brain Barrier Penetration (BBBP) Based on Molecular Descriptors of the Free-Form and In-Blood-Form Datasets.

Authors : Sakiyama, Hiroshi¹ (AUTHOR) ; Fukuda, Motohisa¹ (AUTHOR); Okuno, Takashi¹ (AUTHOR)

Source: Molecules. Dec2021, Vol. 26 Issue 24, p7428-7428. 1p.

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Academic Journal

Exploring Spectrum‐based Molecular Descriptors for Reaction Performance Prediction.

Authors : Tang, Miao‐Jiong¹ (AUTHOR); Xu, Li‐Cheng¹ (AUTHOR); Zhang, Shuo‐Qing¹ (AUTHOR)

Source: Chemistry - An Asian Journal. 4/3/2023, Vol. 18 Issue 7, p1-5. 5p.

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Academic Journal

Machine Learning‐Enabled Virtual Screening with Multiple Protein Structures toward the Discovery of Novel JAK3 Inhibitors: Integration of Molecular Docking, Pharmacophore, and Naïve Bayesian Classification.

Authors : Zhu, Jingyu¹ (AUTHOR) ; Sun, Jingyu¹ (AUTHOR); Jia, Lei¹ (AUTHOR)

Source: Advanced Theory & Simulations. Jul2023, Vol. 6 Issue 7, p1-11. 11p.

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نتائج البحث

فلترة النتائج

Molecular Descriptor Analysis of Polyphenylene Superhoneycomb Networks.

BCL::Mol2D—a robust atom environment descriptor for QSAR modeling and lead optimization.

New molecular descriptor of the 'structure-property' model for the estimation of ionization potentials of naphtho- and anthraquinones.

One-two descriptor.

Computation of molecular description of supramolecular Fuchsine model useful in medical data.

Mordred: a molecular descriptor calculator.

Optimal Dihedral Angle in Twisted Donor–Acceptor Organic Emitters for Maximized Thermally Activated Delayed Fluorescence.

Prediction of Blood-Brain Barrier Penetration (BBBP) Based on Molecular Descriptors of the Free-Form and In-Blood-Form Datasets.

Exploring Spectrum‐based Molecular Descriptors for Reaction Performance Prediction.

Machine Learning‐Enabled Virtual Screening with Multiple Protein Structures toward the Discovery of Novel JAK3 Inhibitors: Integration of Molecular Docking, Pharmacophore, and Naïve Bayesian Classification.

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