Chemical descriptors
Density Functional Theory (DFT) based QSAR analysis of general anaesthetic analogues using quantum chemical descriptors
... It is clear from the above study that the best combination of quantum chemical descriptors is molecular weight, total energy, electronegativity and electrophilicity index for the QSAR study of general ...
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QSAR STUDIES OF FabH INHIBITORS USING GRAPH THEORETICAL & QUANTUM CHEMICAL DESCRIPTORS
... In this study, by observing different regression models by choosing the different number and types of parameters, it was found that there is a lower correlation coefficient with binding energy. Graph theoretical ...
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MODELING OF BAKER TRIAZINE DERIVATIVES AS DHFR INHIBITORS USING QUANTUM CHEMICAL DESCRIPTORS
... We have used the quantum chemical approach to identify the structural requirements for the efficient binding between receptor and triazine derivatives used. For this molecular modeling parameters like binding ...
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QSAR Modeling Of Anti HIV Protease Inhibitors Using Quantum Chemical Descriptors
... Abstract - HIV-protease is a viral encoded homodimetric aspartyl protease with C2 symmetry. A catalytic trial of Asp-Thr-Gly contributed by each monomer comprises the active sites of the enzyme. The 3D QSAR studies of ...
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Modeling of the Chemico Physical Process of Protonation of Molecules Entailing Some Quantum Chemical Descriptors
... theoretical descriptors—the ionization energy, the global softness, the electronegativity, and the global electrophilicity index as ...theoretical descriptors describe the charge rearrangement and ...
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Quantitative Structure Activity Relationship Analysis of Selected Chalcone Derivatives as Mycobacterium tuberculosis Inhibitors
... physicochemical descriptors were cal- culated for each molecule in the study ...These descriptors included electronic, spatial, structural, thermo- dynamic and ...quantum chemical descriptors ...
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Prediction of activity of carbonic anhydrase inhibitor drugs based on QSAR studies
... The studied materials of this research work are 29 derivatives of benzene sulphonamide (12). Structure of these compounds and their experimental and predicted values of binding constant (log K) are available in table ...
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Quantitative Structure Property Relationships Study of Mobility of Some Benzoaromatic Carboxylate Derivatives by Partial Least Squares and Least-Square Support Vector Machine
... quantum chemical descriptors including electrostatic potentials and local charges at each atom, HOMO and LUMO energies, ...some descriptors such as WIHM and ...quantum chemical, WIHM and ...
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Computational Approaches to the Predication of the Kovats Retention Index(RI) for Adamantane Derivative (AD) as a drug
... AD.Molecular descriptors derived solely from 3D structures of the molecular ...derived descriptors was established by multiple linear regression ...quantum chemical descriptors, calculated at ...
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CAESAR models for developmental toxicity
... calculate chemical descriptors, then apply the model algorithm to get the result ...calculate chemical descriptors handle chemical structures in different ...simple descriptors ...
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Quantum computational calculations of a series of tetrathiafulvalene derivatives linked to N-methylthiocarbamoyl group
... quantum chemical descriptors show that compound 3 has the smaller frontier orbital gap so, it is more polarizable and is associated with a high chemical reactivity, low kinetic stability and is also ...
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Practical and Theoretical Study on the Inhibitory Influences of New Azomethine Derivatives Containing an 8-Hydroxyquinoline Moiety for the Corrosion of Carbon Steel in 1 M HCl
... As has been proved experimentally that our compounds are good inhibitors against corrosion, and the inhibitory performance of MDHQ is better than BDHQ. To confirm this result, we will do the theoretical calculation using ...
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2D QSAR Studies of Several Potent Aminopyridine, Anilinopyrimidine and Pyridine Carboxamide-based JNK Inhibitors
... The c-Jan N-terminal kinases are members of the mitogen activated protein kinase family of signaling proteins. Amino pyridine based compounds, 4-anilino pyrimidine derivatives, and 2-pyridine carboxamide derivatives have ...
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Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules
... with: chemical structure files, protein sequences (if required), and the associated properties or ...of chemical structures utilising Indigo’s C API [12], and the calculation of: (1) molecu- lar ...
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← Return to Article Details A THEORETICAL QUANTUM STUDY OF THE ELECTRONIC PROPERTIES OF MENTOXY DICHLORO PHOSPHOROUS (C10H19OPCl2)
... Recently, mentoxy dichloro phosphorous (C 10 H 19 OPCl 2 ) (MEPCL2) was synthesized from the reaction of 2-(2-propyl)-5-methyl-1-cyclohexanol (menthol) with PCl 3 . This new organophosphorus compound exhibits a maximum ...
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Machine learning for the design and development of
... models generated using QSAR descriptors are then tuned for the discovery of design rules that may 59.. aid as foundational new knowledge for discovering functional chemical spaces havin[r] ...
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DFT Study of 7-R-3methylquinoxalin-2(1H)-ones (R=H; CH3; Cl) as Corrosion Inhibitors in Hydrochloric Acid
... The frontier orbitals (Highest Occupied Molecular Orbital, HOMO) and (Lowest Unoccupied Molecular Orbital, LUMO) of chemical species are very important in defining their reactivity. Fukui was the first to ...
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ChemSAR: an online pipelining platform for molecular SAR modeling
... is not specialized for SAR modelling and thus still lacks some essential functionalities like feature selection and advanced statistical analysis. Its modeling function is solely based on small molecules and thus cannot ...
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Qsar Study of Testosterone Derivatives Using Quantum Chemical and Topological Descriptors
... same descriptors the study have been extended on estrogen derivatives also [9, 10] ...quantum chemical and topological descriptors have been ...
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Trees with the greatest Wiener and edge-Wiener index
... If is acyclic and connected graph, then is a tree. Any tree with at least two vertices has at least two pendent vertices. The set of all −vertex trees is denoted by ( ). In chemical graph theory, a topological ...
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