Results 11 to 20 of about 120,290 (264)
M-Polynomial and NM-Polynomial of Used Drugs against Monkeypox
Journal of Mathematics, 2022 Monkeypox has recently re-emerged. Since monkeypox has started to be seen in many countries without an epidemic, studies have started on new drugs used to treat this disease. Drug discovery is a challenging process.
Özge Çolakoğlu +2 more
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Heliyon, 2021 To be able to predict reversed phase liquid chromatographic (RPLC) retention times of contaminants is an asset in order to solve food contamination issues.
Julien Parinet
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On Computation of Edge Degree-Based Banhatti Indices of a Certain Molecular Network
Journal of Mathematics, 2021 Chemical graph theory deals with the basic properties of a molecular graph. In graph theory, we correlate molecular descriptors to the properties of molecular structures.
Jiang-Hua Tang +6 more
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Comparison of Molecular Geometry Optimization Methods Based on Molecular Descriptors
Mathematics, 2021 Various methods (Hartree–Fock methods, semi-empirical methods, Density Functional Theory, Molecular Mechanics) used to optimize a molecule structure feature the same basic approach but differ in the mathematical approximations used.
Donatella Bálint, Lorentz Jäntschi
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Systems biological approach of molecular descriptors connectivity: optimal descriptors for oral bioavailability prediction. [PDF]
PLoS ONE, 2012 Poor oral bioavailability is an important parameter accounting for the failure of the drug candidates. Approximately, 50% of developing drugs fail because of unfavorable oral bioavailability.
Shiek S S J Ahmed, V Ramakrishnan
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Relationship between the bioavailability and molecular properties of angiotensin II receptor antagonists [PDF]
Archives of Biological Sciences, 2016 In the present study, we investigated the relationships between several molecular properties and bioavailability data for seven of the most commonly prescribed angiotensin II receptor antagonists (also known as angiotensin II receptor blockers ...
Trbojević Jovana B. +4 more
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IN SILICO EVALUATION OF ANGIOTENSIN II RECEPTOR ANTAGONIST’S PLASMA PROTEIN BINDING USING COMPUTED MOLECULAR DESCRIPTORS [PDF]
, 2014 The discovery of new pharmacologically active substances and drugs modeling led to necessity of predicting drugs properties and its ADME data. Angiotensin II receptor antagonists are a group of pharmaceuticals which modulate the renin-angiotensin ...
Jadranka Odović +1 more
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The Wiener polarity index of benzenoid systems and nanotubes [PDF]
, 2017 In this paper, we consider a molecular descriptor called the Wiener polarity index, which is defined as the number of unordered pairs of vertices at distance three in a graph.
Tratnik, Niko
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Special Issue on Flexible Molecular Descriptors
Molecules, 2004 n ...
Eduardo A. Castro, Andrey A. Toropov
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BMC Bioinformatics, 2021 Background The study of drug–target interactions (DTIs) affinity plays an important role in safety assessment and pharmacology. Currently, quantitative structure–activity relationship (QSAR) and molecular docking (MD) are most common methods in research ...
Xian-rui Wang +4 more
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