Journal ArticleDOI
Some new trends in chemical graph theory.
TLDR
Unidad de Investigación de Diseño de Farmacos y Conectividad Molecular, Departamento de Quisica Fisica, Facultad of Farmacı́a, Universitat de València, Spain, Instituto de Tecnologia Quimica, CSIC-Universidad Politecnica de Valencia,Abstract:
Unidad de Investigación de Diseño de Farmacos y Conectividad Molecular, Departamento de Quı́mica Fisica, Facultad de Farmacı́a, Universitat de València, 46100 Burjassot, València, Spain, Instituto de Tecnologia Quimica, CSIC-Universidad Politecnica de Valencia, Av. de los Naranjos s/n, 46022 València, Spain, and Dipartimento di Chimica, Università della Calabria, via P. Bucci 14/C, 87036 Rende (CS), Italyread more
Citations
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Journal ArticleDOI
QSAR Modeling: Where have you been? Where are you going to?
Artem Cherkasov,Eugene N. Muratov,Eugene N. Muratov,Denis Fourches,Alexandre Varnek,Igor I. Baskin,Mark T. D. Cronin,John C. Dearden,Paola Gramatica,Yvonne C. Martin,Roberto Todeschini,Viviana Consonni,Victor E. Kuz’min,Richard D. Cramer,Romualdo Benigni,Chihae Yang,James F. Rathman,Lothar Terfloth,Johann Gasteiger,Ann M. Richard,Alexander Tropsha +20 more
TL;DR: In this paper, the authors provide guidelines for QSAR development, validation, and application, which are summarized in best practices for building rigorously validated and externally predictive quantitative structure-activity relationship models.
Journal ArticleDOI
Structure and dynamics of molecular networks: A novel paradigm of drug discovery: A comprehensive review
Peter Csermely,Tamas Korcsmaros,Tamas Korcsmaros,Huba Kiss,Gábor London,Ruth Nussinov,Ruth Nussinov +6 more
TL;DR: It is shown how network techniques can help in the identification of single-target, edgetic, multi-target and allo-network drug target candidates and an optimized protocol of network-aided drug development is suggested, and a list of systems-level hallmarks of drug quality is provided.
Journal ArticleDOI
Machine learning in chemoinformatics and drug discovery.
TL;DR: Basic principles and recent case studies are presented to demonstrate the utility of machine learning techniques in chemoinformatics analyses; and limitations and future directions are discussed to guide further development in this evolving field.
Journal ArticleDOI
Topological index based on the ratios of geometrical and arithmetical means of end-vertex degrees of edges
Damir Vukičević,Boris Furtula +1 more
TL;DR: The geometrical arithmetic index (GA) as discussed by the authors is a topological index based on the end-vertex degrees of edges and its basic features are presented in this paper.
Journal ArticleDOI
On a novel connectivity index
Bo Zhou,Nenad Trinajstić +1 more
TL;DR: In this paper, the sum-connectivity index for molecular graphs is proposed and several basic properties for this index, especially lower and upper bounds in terms of graph (structural) invariants.
References
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Book
Applied Regression Analysis
Norman R. Draper,Harry Smith +1 more
TL;DR: In this article, the Straight Line Case is used to fit a straight line by least squares, and the Durbin-Watson Test is used for checking the straight line fit.
Book
Handbook of Molecular Descriptors
TL;DR: This Users guide notations acronyms list of molecular descriptors contains abbreviations for molecular descriptor values that are useful for counting and topological descriptors calculation.
Journal ArticleDOI
Beware of q2
TL;DR: It is argued that the high value of LOO q2 appears to be the necessary but not the sufficient condition for the model to have a high predictive power, which is the general property of QSAR models developed using LOO cross-validation.