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Molecular graph convolutions: moving beyond fingerprints [PDF]
Journal of Computer-Aided Molecular Design, 2016 See "Version information ...
Steven Kearnes +4 more
openaire +3 more sources
Bounds of Degree-Based Molecular Descriptors for Generalized F-sum Graphs
Discrete Dynamics in Nature and Society, 2021 A molecular descriptor is a mathematical measure that associates a molecular graph with some real numbers and predicts the various biological, chemical, and structural properties of the underlying molecular graph. Wiener (1947) and Trinjastic and Gutman (
Jia Bao Liu +4 more
doaj +1 more source
Interactive data mining for molecular graphs. [PDF]
J Autom Methods Manag Chem, 2009 Designing new medical drugs for a specific disease requires extensive analysis of many molecules that have an activity for the disease. The main goal of these extensive analyses is to discover substructures (fragments) that account for the activity of these molecules. Once they are discovered, these fragments are used to understand the structure of new
Yilmaz B, Göktürk M.
europepmc +5 more sources
PocketGraph : graph representation of binding site volumes [PDF]
, 2009 The representation of small molecules as molecular graphs is a common technique in various fields of cheminformatics. This approach employs abstract descriptions of topology and properties for rapid analyses and comparison.
Kriegl, Jan M. +2 more
core +1 more source
Combinatorial and Geometric Properties of Planar Laman Graphs [PDF]
, 2012 Laman graphs naturally arise in structural mechanics and rigidity theory. Specifically, they characterize minimally rigid planar bar-and-joint systems which are frequently needed in robotics, as well as in molecular chemistry and polymer physics.
Kobourov, Stephen +2 more
core +2 more sources
DFusMol: predicting molecular properties based on dual-channel attention
Frontiers in Molecular BiosciencesAccurate molecular property prediction is fundamental to modern drug discovery and materials design. However, prevailing computational methods are often insufficient, as they rely on single-granularity structural representations that fail to capture the ...
Xuan Liu +7 more
doaj +1 more source
BOOL-AN: A method for comparative sequence analysis and phylogenetic reconstruction [PDF]
, 2009 A novel discrete mathematical approach is proposed as an additional tool for molecular systematics which does not require prior statistical assumptions concerning the evolutionary process.
Ari, Eszter +4 more
core +1 more source
MOLECULAR DESCRIPTION OF COPPER (I) OXIDE AND COPPER (II) OXIDE
Química NovaThe topological index of a molecular structure correlate certain physicochemical properties such as boiling point and stability of that molecular structure.
Wei Gao +4 more
doaj +1 more source
, 2011 Quantum graphs are commonly used as models of complex quantum systems, for example molecules, networks of wires, and states of condensed matter. We consider quantum statistics for indistinguishable spinless particles on a graph, concentrating on the ...
Avron J. E. +6 more
core +1 more source
Wiener Index of Edge Thorny Graphs of Catacondensed Benzenoids
Mathematics, 2020 The Wiener index is a topological index of a molecular graph, defined as the sum of distances between all pairs of its vertices. Benzenoid graphs include molecular graphs of polycyclic aromatic hydrocarbons.
Andrey A. Dobrynin, Ali Iranmanesh
doaj +1 more source