Comparative Analysis of QSAR Models for Predicting pKa of Organic Oxygen Acids and Nitrogen Bases from Molecular Structure

2010 ◽  
Vol 50 (11) ◽  
pp. 1949-1960 ◽  
Author(s):  
Haiying Yu ◽  
Ralph Kühne ◽  
Ralf-Uwe Ebert ◽  
Gerrit Schüürmann
Keyword(s):  
Molecular Structure ◽  
Comparative Analysis ◽  
Nitrogen Bases ◽  
Qsar Models

Bovine toll-like receptor 9: A comparative analysis of molecular structure, function and expression

2005 ◽  
Vol 108 (1-2) ◽  
pp. 11-16 ◽  
Author(s):  
Philip J. Griebel ◽  
Robert Brownlie ◽  
Anju Manuja ◽  
Anil Nichani ◽  
Neeloffer Mookherjee ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Comparative Analysis ◽  
Structure Function ◽  
Toll Like Receptor

Graph and hypergraph models of molecular structure: A comparative analysis of indices

1998 ◽  
Vol 39 (6) ◽  
pp. 958-966 ◽  
Author(s):  
E. V. Konstantinova ◽  
V. A. Skoroboratov
Keyword(s):  
Molecular Structure ◽  
Comparative Analysis

Structure cristalline et moléculaire d'un composé tricyclique contenant le cycle à dix chaînons dioxo diaza diphosphécine

1992 ◽  
Vol 70 (3) ◽  
pp. 809-816 ◽  
Author(s):  
Brigitte Duthu ◽  
Karim El Abed ◽  
Douraid Houalla ◽  
Robert Wolf ◽  
Joël Jaud
Keyword(s):  
Molecular Structure ◽  
Comparative Analysis ◽  
Double Bond ◽  
Mass Spectroscopy ◽  
Crystal And Molecular Structure ◽  
Accurate Information ◽  
X Ray Diffraction ◽  
X Ray ◽  
Nmr Parameters ◽  
C Nmr

The sulfuration of the tricyclic organophosphorous dimer 2 leads easily to the dithiotricyclic derivative 3, which has been characterized by 31P, 1H, and 13C NMR, elemental analysis, and mass spectroscopy. Its crystal and molecular structure has been established by X-ray diffraction and compared to that of 2, which was previously determined. The comparative analysis of X-ray diffraction and NMR parameters gives accurate information about the molecular structure of both compounds. A numerical value of the anistropy cone of the P=S double bond is proposed. Keywords: phosphecine, NMR, X-ray, tricycle.

QSAR models for ACE-inhibitor activity of tri-peptides based on representation of the molecular structure by graph of atomic orbitals and SMILES

2012 ◽  
Vol 23 (6) ◽  
pp. 1873-1878 ◽  
Author(s):  
A. P. Toropova ◽  
A. A. Toropov ◽  
B. F. Rasulev ◽  
E. Benfenati ◽  
G. Gini ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Ace Inhibitor ◽  
Inhibitor Activity ◽  
Atomic Orbitals ◽  
Qsar Models

scholarly journals Rodent Carcinogenicity Dataset

2013 ◽  
Vol 2013 ◽  
pp. 1-6 ◽  
Author(s):  
Natalja Fjodorova ◽  
Marjana Novič
Keyword(s):  
Molecular Structure ◽  
Quantitative Structure Activity Relationship ◽  
Future Research ◽  
Qsar Modeling ◽  
Carcinogenic Potency ◽  
Dragon Descriptors ◽  
Qsar Models ◽  
Funded Project ◽  
Rodent Carcinogenicity

The rodent carcinogenicity dataset was compiled from the Carcinogenic Potency Database (CPDBAS) and was applied for the classification of quantitative structure-activity relationship (QSAR) models for the prediction of carcinogenicity based on the counter-propagation artificial neural network (CP ANN) algorithm. The models were developed within EU-funded project CAESAR for regulatory use. The dataset contains the following information: common information about chemicals (ID, chemical name, and their CASRN), molecular structure information (SDF files and SMILES), and carcinogenic (toxicological) properties information: carcinogenic potency (TD50_Rat_mg; carcinogen/noncarcinogen) and structural alert (SA) for carcinogenicity based on mechanistic data. Molecular structure information was used to get chemometrics information to calculate molecular descriptors (254 MDL and 784 Dragon descriptors), which were further used in predictive QSAR modeling. The dataset presented in the paper can be used in future research in oncology, ecology, or chemicals' risk assessment.

Lewis-Säure/Base Addukte von TiCl4 und Methylpyridinen / Lewis Acid/Base Adducts of TiCl4 and Methylpyridines

2000 ◽  
Vol 55 (9) ◽  
pp. 877-881 ◽  
Author(s):  
Karl Hensen ◽  
Alexander Lemke ◽  
Michael Bolte
Keyword(s):  
Molecular Structure ◽  
Lewis Acid ◽  
Equatorial Position ◽  
Acid Base ◽  
Nitrogen Base ◽  
X Ray ◽  
Nitrogen Bases ◽  
Distorted Trigonal Bipyramid ◽  
In Trans ◽  
Ray Methods

By the reaction of 2-methyl- and 2,6-dimethylpyridine the first neutral TiCl4L complexes (L = single bonded ligand) could be synthesized. The structures have been determined by single crystal X-ray methods. The best description of the molecular structure is a distorted trigonal bipyramid with the nitrogen base occupying an equatorial position. With 2,4-dimethylpyridine, a 1:2 adduct is formed, where the nitrogen bases are in trans-positions of a TiCl4N2-octahedron, as also confirmed by an X-ray analysis

scholarly journals The analysis of structure-anticancer and antiviral activity relationships for macrocyclic pyridinophanes and their analogues on the basis of 4D QSAR models (simplex representation of molecular structure).

2002 ◽  
Vol 49 (1) ◽  
pp. 157-168 ◽  
Author(s):  
Victor E Kuz'min ◽  
Anatoly G Artemenko ◽  
Victor P Lozitsky ◽  
Eugene N Muratov ◽  
Alla S Fedtchouk ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Biological Activity ◽  
Antiviral Activity ◽  
Direct Synthesis ◽  
Antiviral Agents ◽  
Structural Models ◽  
Fourth Dimension ◽  
Molecular Fragments ◽  
Qsar Models ◽  
Fixed Structure

A new 4D-QSAR approach has been considered. For all investigated molecules the 3D structural models have been created and the set of conformers (fourth dimension) have been used. Each conformer is represented as a system of different simplexes (tetratomic fragments of fixed structure, chirality and symmetry). The investigation of influence of molecular structure of macrocyclic pyridinophanes, their analogues and certain other compounds on anticancer and antiviral (anti-influenza, antiherpes and antiadenovirus) activity has been carried out by means of the 4D-QSAR. Statistic characteristics for QSAR of PLS (partial least squares) models are satisfactory (R = 0.92-0.97; CVR = 0.63-0.83). Molecular fragments increasing and decreasing biological activity were defined. This information may be useful for design, and direct synthesis of novel anticancer and antiviral agents.

Structural, Physicochemical and Stereochemical Interpretation of QSAR Models Based on Simplex Representation of Molecular Structure

2017 ◽  
pp. 107-147 ◽  
Author(s):  
P. Polishchuk ◽  
E. Mokshyna ◽  
A. Kosinskaya ◽  
A. Muats ◽  
M. Kulinsky ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Qsar Models
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