Results 251 to 260 of about 3,260,181 (300)

A Novel Subshape Molecular Descriptor

Journal of Chemical Information and Computer Sciences, 2003
Molecules with similar shapes and features often have similar biological activity. Several computational approaches search chemical databases for new leads or templates based on overall molecular shape similarity. However, active molecules often present critical subshapes that are required for binding, which may be missed by comparing overall shape ...
Santosh Putta, John Eksterowicz, Christian Lemmen, Robert V. Stanton   +3 more
openaire   +2 more sources

A novel molecular descriptor selection method in QSAR classification model based on weighted penalized logistic regression

Journal of Chemometrics, 2017
Molecular descriptor selection is a pivotal tool for quantitative structure–activity relationship modeling. This paper proposes a novel molecular descriptor selection method on the basis of taking into account the information of the group type that the ...
Zakariya Algamal, Muhammad Hisyam Lee
exaly   +2 more sources

Molecular Descriptors

2009
In the last decades, several scientific researches have been focused on studying how to encompass and convert – by a theoretical pathway – the information encoded in the molecular structure into one or more numbers used to establish quantitative relationships between structures and properties, biological activities, or other experimental properties ...
CONSONNI, VIVIANA, TODESCHINI, ROBERTO
openaire   +1 more source

Molecular Shape Descriptors

1983
This section reviews the molecular shape descriptors developed by Amoore, Allinger, Simon et al. and Testa and Purcell. The illustrative examples discussed refer to the odour similarity and cardiotoxic aglycones. One has stressed the methods based on the reference structure because, correctly formulated, these methods seem to offer promising ...
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On the DZKP molecular descriptors

Laboratory Robotics and Automation, 2000
In this article, we give some information about the computation and the selectivity of DZ descriptors for a set of chemical structures. The relations between the descriptors, autocorrelation components, and Wiener's index are given. © 2000 John Wiley & Sons, Inc.
D. Zakarya, M. Nohair, H. Nyassi
openaire   +1 more source

The Signature Molecular Descriptor in Molecular Design

Computer Aided Chemical Engineering, 2016
D.P. Visco, J.J. Chen
exaly   +2 more sources

How Far Are Molecular Connectivity Descriptors from I_S Molecular Pseudoconnectivity Descriptors?

Journal of Chemical Information and Computer Sciences, 2001
A comparison of the characteristics of the molecular connectivity and intrinsic-state pseudoconnectivity indices in modeling different activities and properties of different classes of compounds is performed. Two different activities of chlorofluorocarbons, an activity of 2-Br-2-phenetylamines, an activity of benzimidazoles, and the boiling points of ...
openaire   +2 more sources

Analysis of molecular and (di)atomic dual-descriptor functions and matrices [PDF]

Journal of Molecular Modeling, 2017
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.
Diego R Alcoba, Alicia Torre, Luis Lain Perez   +2 more
exaly   +2 more sources

Novel Shape Descriptors for Molecular Graphs

Journal of Chemical Information and Computer Sciences, 2001
We report on novel graph theoretical indices which are sensitive to the shapes of molecular graphs. In contrast to the Kier's kappa shape indices which were based on a comparison of a molecular graph with graphs representing the extreme shapes, the linear graph and the "star" graph, the new shape indices are obtained by considering for all atoms the ...
openaire   +3 more sources

Graph Valence Shells as Molecular Descriptors

Journal of Chemical Information and Computer Sciences, 2001
We have introduced a new simple structural descriptor for molecules that is based on the count of the valence shells for vertices in molecular graphs. The construction of the new descriptor is illustrated on 2,3-dimethylhexane and is reported for the 18 octane isomers.
openaire   +2 more sources