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 ...
Waqas Nazeer +4 more
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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.
Sakiyama H, Fukuda M, Okuno T.
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Mathematical analysis and molecular descriptors of two novel metal-organic models with chemical applications. [PDF]
Sci Rep, 2023 Metal–Organic Networks (MONs) are made by chemical molecules that contain metal ions and organic ligands. A crystalline porous solid called Metal–Organic Networks (MONs) is made up of a $$3D$$ 3 D metal network of ions held in place by a multidentate ...
Zaman S +4 more
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Molecular Descriptors, Structure Generation, and Inverse QSAR/QSPR Based on SELFIES. [PDF]
ACS Omega, 2023 For inverse QSAR/QSPR in conventional molecular design, several chemical structures must be generated and their molecular descriptors must be calculated.
Kaneko H.
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PyL3dMD: Python LAMMPS 3D molecular descriptors package [PDF]
Journal of Cheminformatics, 2023 Molecular descriptors characterize the biological, physical, and chemical properties of molecules and have long been used for understanding molecular interactions and facilitating materials design.
Pawan Panwar +2 more
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Computational Studies on Diverse Characterizations of Molecular Descriptors for Graphyne Nanoribbon Structures [PDF]
Molecules, 2023 Materials made of graphyne, graphyne oxide, and graphyne quantum dots have drawn a lot of interest due to their potential uses in medicinal nanotechnology.
Muhammad Awais Raza +5 more
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An Explainable Supervised Machine Learning Model for Predicting Respiratory Toxicity of Chemicals Using Optimal Molecular Descriptors. [PDF]
Pharmaceutics, 2022 Respiratory toxicity is a serious public health concern caused by the adverse effects of drugs or chemicals, so the pharmaceutical and chemical industries demand reliable and precise computational tools to assess the respiratory toxicity of compounds ...
Jaganathan K, Tayara H, Chong KT.
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Prediction of pH Value of Aqueous Acidic and Basic Deep Eutectic Solvent Using COSMO-RS σ Profiles' Molecular Descriptors. [PDF]
Molecules, 2022 The aim of this work was to develop a simple and easy-to-apply model to predict the pH values of deep eutectic solvents (DESs) over a wide range of pH values that can be used in daily work.
Panić M +7 more
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Antimalarial Drug Predictions Using Molecular Descriptors and Machine Learning against Plasmodium Falciparum. [PDF]
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
Mswahili ME +4 more
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Neighborhood degree sum-based molecular descriptors of fractal and Cayley tree dendrimers. [PDF]
Eur Phys J Plus, 2021 Topological index is a connection between the chemical structure and the real number that remains invariant under graph isomorphism. In structure–property and structure–activity modeling, topological indices are considered as essential molecular ...
Mondal S, De N, Pal A.
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