Results 241 to 250 of about 4,458,384 (285)

QSAR analysis of salicylamide isosteres with the use of quantum chemical molecular descriptors [PDF]

European Journal of Medicinal Chemistry, 2009
Quantitative relationships between the molecular structure and the biological activity of 49 isosteric salicylamide derivatives as potential antituberculotics with a new mechanism of action against three Mycobacterial strains were investigated. The molecular structures were represented by quantum chemical B3LYP/6-31G( *) based molecular descriptors.
Rafael Dolezal, Patrick Bultinck, Karel Waisser   +2 more
exaly   +4 more sources

Fragments quantum descriptors in classification of bio-accumulative compounds [PDF]

Journal of Molecular Graphics and Modelling, 2023
The aim of the following research is to assess the applicability of calculated quantum properties of molecular fragments as molecular descriptors in machine learning classification task.
Marcin Sajdak, Bartłomiej Fliszkiewicz
exaly   +6 more sources

Biological Activity Relationship of Cyclic and Noncyclic Alkanes Using Quantum Molecular Descriptors ()

Open Journal of Applied Sciences, 2021
A 3-Dimension-Quantitative Structure-Activity Relationship (3D-QSAR1) approach is applied for the prediction of accurate chemical products made from biological activity and toxicity. Quantum chemical technique allows the construction of the molecular descriptors.
Zubainun Mohamed Zabidi, Ahmad Nazib Alias   +1 more
exaly   +3 more sources

Molecular quantum similarity using conceptual DFT descriptors

Journal of Chemical Sciences, 2005
This paper reports a Molecular Quantum Similarity study for a set of congeneric steroid molecules, using as basic similarity descriptors electron density ρ(r), shape function σ(r), the Fukui functions f+(r) and f−(r) and local softness s+(r) and s−(r).
Ramon Carbó-Dorca i Carré, Patrick Bultinck   +1 more
exaly   +3 more sources

Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors

Journal of Molecular Modeling, 2015
The three-dimensional quantitative structure-activity relationship (3D QSAR) models have many applications, although the inherent complexity to understand the results coming from 3D-QSAR arises the necessity of new insights in the interpretation of them.
Ricardo Matute, Julio Caballero
exaly   +4 more sources

Studies of trypanocidal (inhibitory) power of naphthoquinones: Evaluation of quantum chemical molecular descriptors for structure–activity relationships

European Journal of Medicinal Chemistry, 2008
Electronic, lipophilic and steric descriptors included in QSAR-2D and -3D are analyzed for a set of ortho- and para-naphthoquinones that have proved to be powerful oxidative agents with potent trypanocidal activities specially against Leptomonas seymouri and Trypanosoma cruzi.
Pablo A Denis, O Tapia, M Dubin
exaly   +4 more sources

Quantum vs. topological descriptors in the development of molecular models of groundwater pollution by pesticides [PDF]

Chemosphere, 2004
Using monitoring observations from two, independent studies of US groundwater comprising a total of 61 pesticide compounds, this study has shown that those compounds found in groundwater can be distinguished from those that cannot be found in groundwater on the basis of semi-empirical, quantum chemical and empirical molecular descriptors.
Marianne Thomsen
exaly   +4 more sources

Some of the next articles are maybe not open access.

Related searches:

Molecular Quantum Similarity Measures as Descriptors for Quantum QSAR

Polycyclic Aromatic Compounds, 2001
Abstract Molecular quantum similarity establishes quantitative similarity measures between molecular structures by means of the comparison of their electronic distributions. From this theoretical framework, different molecular descriptors can be derived and used as QSAR parameters.
Ramon Carbó-Dorca i Carré, David Robert, Xavier Girones   +2 more
exaly   +2 more sources

Quantum Molecular Similarity. 3. QTMS Descriptors

Journal of Chemical Information and Computer Sciences, 2001
Building on the ideas of a previous paper [part 1, J. Phys. Chem. A 1999, 103, 2883] we present a new molecular similarity method based on the topology of the electron density. This method is directly applicable to QSARs and is called quantum topological molecular similarity (QTMS). It has been tested for five sets of carboxylic systems including para-
S. E. O'Brien, Paul L. A. Popelier
openaire   +3 more sources