Results 311 to 320 of about 4,091,521 (342)

A novel method for measuring the structure sensitivity of molecular descriptors

Journal of Chemometrics, 2019
A response of a molecular descriptor on subtle structural changes is a parameter that shed light on its quality. Until now, there was a just one attempt to quantify this property.
M. Rakic, Boris Furtula
semanticscholar   +1 more source

Finding Needles in a Haystack: Determining Key Molecular Descriptors Associated with the Blood‐brain Barrier Entry of Chemical Compounds Using Machine Learning

Molecular Informatics, 2019
In this paper we used two sets of calculated molecular descriptors to predict blood‐brain barrier (BBB) entry of a collection of 415 chemicals. The set of 579 descriptors were calculated by Schrodinger and TopoCluj software.
S. Majumdar, S. Basak, C. Lungu, M. Diudea, G. D. Grunwald   +4 more
semanticscholar   +1 more source

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

Comparative study on structural sensitivity of eigenvalue–based molecular descriptors

Journal of Mathematical Chemistry, 2021
Izudin Redžepović, Boris Furtula
semanticscholar   +1 more source

Degree- and irregularity-based molecular descriptors for benzenoid systems

The European Physical Journal Plus, 2021
Y. Chu, K. Julietraja, P. Venugopal, M. K. Siddiqui, S. Prabhu   +4 more
semanticscholar   +1 more source

Connecting chemistry and biology through molecular descriptors.

Current Opinion in Chemical Biology, 2021
Adrià Fernández-Torras, Arnau Comajuncosa-Creus, Miquel Duran-Frigola, P. Aloy   +3 more
semanticscholar   +1 more source