Journal ArticleDOI
Dragon method for finding novel tyrosinase inhibitors: Biosilico identification and experimental in vitro assays.
Gerardo M. Casañola-Martin,Yovani Marrero-Ponce,Yovani Marrero-Ponce,Mahmud Tareq Hassan Khan,Mahmud Tareq Hassan Khan,Arjumand Ather,Khalid Mohammed Khan,Francisco Torrens,Richard Rotondo +8 more
TLDR
These fitted models were used in the screening of new bipiperidine series as new tyrosinase inhibitors and are an adequate alternative to the process of selection/identification of new bioactive compounds.About:
This article is published in European Journal of Medicinal Chemistry.The article was published on 2007-11-01. It has received 56 citations till now. The article focuses on the topics: Quantitative structure–activity relationship & Tyrosinase.read more
Citations
More filters
Journal ArticleDOI
Computational Methods in Drug Discovery
TL;DR: Computer-aided drug discovery/design methods have played a major role in the development of therapeutically important small molecules for over three decades and theory behind the most important methods and recent successful applications are discussed.
Journal ArticleDOI
Inhibitors of Melanogenesis: An Updated Review
TL;DR: In this Perspective, the inhibitors of melanogenesis that directly/indirectly target a key enzyme tyrosinase as well as its associated signaling pathways are focused on.
Journal ArticleDOI
Unified QSAR approach to antimicrobials. Part 3: first multi-tasking QSAR model for input-coded prediction, structural back-projection, and complex networks clustering of antiprotozoal compounds.
Francisco J. Prado-Prado,Humberto González-Díaz,Octavio Martínez de la Vega,Florencio M. Ubeira,Kuo-Chen Chou +4 more
TL;DR: The development of an mt-QSAR for more than 500 drugs tested in the literature against different parasites and the outputs of the QSAR are used to construct, by the first time, a multi-species Complex Networks of antiparasite drugs.
Journal ArticleDOI
General Theory for Multiple Input-Output Perturbations in Complex Molecular Systems. 1. Linear QSPR Electronegativity Models in Physical, Organic, and Medicinal Chemistry
Humberto González-Díaz,Sonia Arrasate,Asier Gómez-SanJuan,Nuria Sotomayor,Esther Lete,Lina Besada-Porto,Juan M. Ruso +6 more
TL;DR: This work reviews general aspects and applications of both perturbation theory and QSPR models and formulates a general-purpose perturbations theory for multiple-boundary Q SPR problems and develops three new QSPr-Perturbation Theory models.
Journal ArticleDOI
HP-Lattice QSAR for dynein proteins: Experimental proteomics (2D-electrophoresis, mass spectrometry) and theoretic study of a Leishmania infantum sequence
María Auxiliadora Dea-Ayuela,Yunierkis Pérez-Castillo,Alfredo Meneses-Marcel,Alfredo Meneses-Marcel,Florencio M. Ubeira,Francisco Bolás-Fernández,Kuo-Chen Chou,Humberto González-Díaz +7 more
TL;DR: The first QSAR for dynein proteins is reported here, and a combined experimental and theoretic study of a new dyneIn sequence is reported in order to illustrate the utility of the model to search for potential drug targets with a practical example and the potential use of theQSAR model as a complement to alignment tools.
References
More filters
Book
Applied Multivariate Statistical Analysis
R. A. Johnson,Dean W. Wichern +1 more
TL;DR: In this article, the authors present an overview of the basic concepts of multivariate analysis, including matrix algebra and random vectors, as well as a strategy for analyzing multivariate models.
Journal ArticleDOI
Applied Multivariate Statistical Analysis.
TL;DR: In this article, the authors present an overview of the basic concepts of multivariate analysis, including matrix algebra and random vectors, as well as a strategy for analyzing multivariate models.
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.
BookDOI
Chemical Graph Theory
TL;DR: In this article, the authors present a classification scheme for Monocyclic systems based on the Huckel Spectrum and the Cayley Generation Functions. But they do not discuss the role of Kekule structures in chemistry.