Results 251 to 260 of about 4,458,384 (285)

Using Molecular Quantum Similarity Measures as Descriptors in Quantitative Structure-Toxicity Relationships

SAR and QSAR in Environmental Research, 1999
In this paper molecular quantum similarity measures (MQSM) are used to describe molecular toxicity and to construct Quantitative Structure-Toxicity Relationships (QSTR) models. This study continues the recently described relationships between MQSM and log P values, which permits to use the theoretical MQSM as an alternative to the empirical hydrophobic
Ramon Carbó-Dorca i Carré, Lluís Amat, Xavier Girones   +2 more
exaly   +3 more sources

Molecular descriptors in quantum chemistry: Digging into the molecular surface

Journal of Molecular Liquids
Aly Abdou
exaly   +2 more sources

Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method

Journal of Chemical Information and Computer Sciences, 2002
The use of the Electronegativity Equalization Method (EEM) is presented for high performance calculation of molecular electrostatic descriptors, giving quite similar results to those obtained through Density Functional Theory (B3LYP/6-31G*) calculations.
Patrick Bultinck, Wilfried Langenaeker, Ramon Carbó-Dorca, Jan P. Tollenaere   +3 more
openaire   +3 more sources

Quantum topological molecular descriptors in QSAR analysis of organophosphorus compounds

International Journal of Quantum Chemistry, 2011
AbstractA Quantitative structure–activity relationship study is performed on a set of organophosphorus compounds to reveal structural and quantum‐chemical features influencing the toxic effect. The properties derived from the topological analysis of the electron density have been used to model the toxicity data. A multiple linear regression analysis in
Y. Paukku, G. Hill
openaire   +1 more source

Supporting Information: Quantum Chemical Roots of Machine-Learning Molecular Similarity Descriptors

2022
Zenodo
Gugler, Stefan, Reiher, Markus
openaire   +1 more source

Molecular structure and quantum descriptors of cefradine by using vibrational spectroscopy (IR and Raman), NBO, AIM, chemical reactivity and molecular docking

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2021
This study aims to investigate the structural and vibrational features of cefradine (the first-generation cephalosporin antibiotic) based on spectroscopic experiments and theoretical quantum chemical approach. The fundamental structural aspects of cefradine have been examined based on optimized geometry, spectroscopic behavior, intermolecular ...
Manoj Kumar, Chaudhary, T, Karthick, Bhawani Datt, Joshi, Preeti, Prajapati, Maria Silmara Alves, de Santana, Alejandro Pedro, Ayala, V S Jeba, Reeda, Poonam, Tandon   +7 more
openaire   +2 more sources

Anabolic and androgenic activities of 19-nor-testosterone steroids: QSAR study using quantum and physicochemical molecular descriptors

Journal of Steroid Biochemistry and Molecular Biology, 2011
Quantitative structure-activity relationship (QSAR) study of 19-nor-testosterone steroids family was performed using quantum and physicochemical molecular descriptors. The quantum-chemical descriptors were calculated using semiempirical calculations. The descriptor values were statistically correlated using multi-linear regression analysis.
José Manuel García de la Vega, Luis A Montero, Yovani Marrero-Ponce   +2 more
exaly   +4 more sources

Ester Hydrolysis Rate Constant Prediction from Quantum Topological Molecular Similarity Descriptors

The Journal of Physical Chemistry A, 2003
A previously established method [J. Chem. Inf. Comput. Sci. 2001, 41, 764], called quantum topological molecular similarity, is applied to obtain an excellent and statistically validated quantitative structure - activity relationship (QSAR) of base-promoted hydrolysis rate constants for a set of 40 esters.
Chaudry, U. A., Popelier, P. L A; id_orcid 0000-0001-9053-1363   +1 more
openaire   +1 more source

Full molecular quantum similarity matrices as QSAR descriptors

2000
In this chapter, a scheme of the application of molecular quantum similarity matrices to describe a molecular property of interest is exposed. Quantum similarity matrices need to be conveniently transformed when employed as descriptor source in QSAR procedures.
Ramon Carbó-Dorca, David Robert, Lluís Amat, Xavier Gironés, Emili Besalú   +4 more
openaire   +1 more source

Octanol-water partition coefficients of substituted phenols and their correlation with molecular descriptors

Analytica Chimica Acta, 1995
Quantum mechanical molecular descriptors and physical properties have been used to estimate log k(ow) values for a range of substituted phenols using multilinear regression.
J R Dean
exaly   +2 more sources