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Molecular graphics-structural and molecular graphics descriptors in a QSAR study of 17-alpha-acetoxyprogesterones
(Sociedade Brasileira de Química, 2003)
Analysis of molecular and (di)atomic dual-descriptor functions and matrices
(Springer, 2017-05)
In this work, the dual-descriptor is studied in matrix form f(2)(r, r′) and both coordinates condensed to atoms, resulting in atomic and diatomic (or where applicable, bond) condensed single values. This double partitioning ...
Possible use of group 4 metallocene methyl cations as potential neutralizers for FOX-7
(Wiley-VCH Verlag, 2014)
Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors
(Springer, 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 ...
Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices
(Elsevier Science, 2012-10)
This Letter reports a quantitative study of the similarity between the Fukui matrices corresponding to the ground state and those of the first excited state of a molecular system, as well as between the dual-descriptor ...
A Multivariate QSAR Study on the Anticonvulsant Activity of Acetamido-N-Benzylacetamide Derivatives. Influence of Different Molecular Descriptors
(Univ Kragujevac, 2012-01)
A quantitative structure activity relationship analysis was applied to a library of 51 benzylacetamide derivatives with anticonvulsant activity. The molecular structures of 51 compounds were optimized with the Semiempirical ...
MolShaCS: a free and open source tool for ligand similarity identification based on Gaussian descriptors
(Elsevier MassonIssy les Moulineaux, 2013-01)
Molecular similarity evaluation is an important step in most drug development strategies, since molecular similarity is usually related to functional similarity. Here, we developed a method based on the Gaussian description ...