Results 191 to 200 of about 79,752 (239)

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 ...
openaire   +1 more source

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

Overall Molecular Descriptors. 3. Overall Zagreb Indices

SAR and QSAR in Environmental Research, 2001
This paper develops further the concept of overall characterization of molecular topology, which is based on calculation of a given graph-invariant for all subgraphs of molecular graph. The new approach defines a cumulative topological descriptor, and an ordered series of terms (eth-order descriptor), which present the sum of the graph-invariant values
Bonchev, Danail, Trinajstić, Nenad
openaire   +3 more sources

Molecular Design and QSARs/QSPRs with Molecular Descriptors Family

Current Computer Aided-Drug Design, 2013
The aim of the present paper is to present the methodology of the molecular descriptors family (MDF) as an integrative tool in molecular modeling and its abilities as a multivariate QSAR/QSPR modeling tool. An algorithm for extracting useful information from the topological and geometrical representation of chemical compounds was developed and ...
Sorana D, Bolboacă, Lorentz, Jäntschi, Mircea V, Diudea   +2 more
openaire   +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   +2 more sources

Molecular docking using shape descriptors

Journal of Computational Chemistry, 1992
AbstractMolecular docking explores the binding modes of two interacting molecules. The technique is increasingly popular for studying protein‐ligand interactions and for drug design. A fundamental problem problem with molecular docking is that orientation space is very large and grows combinatorially with the number of degrees of freedom of the ...
Brian K. Shoichet, Irwin D. Kuntz, Dale L. Bodian   +2 more
openaire   +1 more source

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

Chemoinformatics and Molecular Descriptors

Chemo-informatics, merging chemistry and informatics, explores chemical space for drug discovery and materials science. Central to this field are molecular descriptors, encoding compounds' structural and physicochemical properties computationally. Chemo-informatics uses tools to analyse chemical data, integrating computer science, statistics, and ...
Chandrashekar Karunakaran, Anagha S Setlur, Vidya Niranjan   +2 more
openaire   +1 more source

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

Impact of Molecular Descriptors on Computational Models

2018
Molecular descriptors encode a wide variety of molecular information and have become the support of many contemporary chemoinformatic and bioinformatic applications. They grasp specific molecular features (e.g., geometry, shape, pharmacophores, or atomic properties) and directly affect computational models, in terms of outcome, performance, and ...
Grisoni, F, Consonni, V, Todeschini, R
openaire   +2 more sources