Results 31 to 40 of about 59,986 (298)

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, Muhammad Abid, Kashif Ali, Asfand Fahad, Muhammad Anwar Chaudhry, Muhammad Imran Qureshi, Jia-Bao Liu   +6 more
doaj   +1 more source

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
doaj   +1 more source

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
doaj   +1 more source

Computer Aided Aroma Design. II. Quantitative structure-odour relationship [PDF]

, 2008
Computer Aided Aroma Design (CAAD) is likely to become a hot issue as the REACH EC document targets many aroma compounds to require substitution. The two crucial steps in CAMD are the generation of candidate molecules and the estimation of properties ...
A.-Hassan Meniai, Saci Nacef, Nacef, Saci, Vincent Gerbaud, Thierry Talou, Pascal Floquet, Korichi, Mourad, Talou, Thierry, Floquet, Pascal, Gerbaud, Vincent, Meniai, A.-Hassan, Mourad Korichi   +11 more
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Automatic selection of molecular descriptors using random forest: Application to drug discovery [PDF]

, 2016
The optimal selection of chemical features (molecular descriptors) is an essential pre-processing step for the efficient application of computational intelligence techniques in virtual screening for identification of bioactive molecules in drug discovery.
Pérez Sánchez, Horacio, Thapa, Anil, Barr, A.J., Cano, G., Benediktsson, J.A., Thapa, A., Cano, Gaspar, Garcia-Garcia, A, Garcia-Rodriguez, J., Barr, Alastair, Benediktsson, Jón Atli, Garcia-Garcia, Alberto, Garcia-Rodriguez, Jose, Perez-Sanchez, H.   +13 more
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Key Molecular Descriptors Distinguishing Between Synthetic and Natural Products

, 2023
The classification of natural products (NPs) from synthetic molecules (SMs) through machine learning techniques creates knowledge of differentiating features and therefore an impetus for possible research in natural product-based drug design.
Manav, Bhargava, Edward, Njoo, Robert, Downing, Avirral, Agarwal, Edwin, Li, Anya, Iyer, Niranjana, Sankar, Nathaniel, Thomas, Sweekrit, Bhatnagar, Ritam, Nandi, Spencer, Ye   +10 more
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Convergence in Determining Enzyme Functional Descriptors across Kemp Eliminase Variants

, 2022
Molecular simulations have been extensively employed to accelerate biocatalytic discoveries. Enzyme functional descriptors derived from molecular simulations have been leveraged to guide the search for beneficial enzyme mutants. However, the ideal active-
Zhongyue, Yang, Sebastian L., Stull, Qianzhen, Shao, Yaoyukun, Jiang   +3 more
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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., Odović Jadranka V., Trbojević-Stanković Jasna B., Nešić Dejan M., Jelić Ratomir M.   +4 more
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Chemical bond overlap descriptors from multiconfiguration wavefunctions

, 2023
Chemical bonds are fundamental in chemistry, serving as the foundation for understanding molecular properties. Over time, various theories and descriptors have evolved to characterize these bonds since the inception of quantum mechanics.
Carlos, Santos-Jr, Renaldo, Moura Jr.
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Quantitative prediction model for affinity of drug–target interactions based on molecular vibrations and overall system of ligand-receptor

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, Ting-ting Cao, Cong Min Jia, Xue-mei Tian, Yun Wang   +4 more
doaj   +1 more source