Search results for "H.P.M."
showing 10 items of 738 documents
Unified Markov thermodynamics based on stochastic forms to classify drugs considering molecular structure, partition system, and biological species:
2005
Abstract To date, molecular descriptors do not commonly account for important information beyond chemical structure. The present work, attempts to extend, in this sense, the stochastic molecular descriptors (Gonzalez-Diaz, H. et al., J. Mol. Mod. 2002, 8, 237), incorporating information about the specific biphasic partition system, the biological species, and chemical structure inside the molecular descriptors. Consequently, MARCH-INSIDE molecular descriptors may be identified with time-dependent thermodynamic parameters (entropy and mean free energy) of partition process. A classification function was developed to classify data of 423 drugs and up to 14 different partition systems at the s…
New tyrosinase inhibitors selected by atomic linear indices-based classification models.
2005
In the present report, the use of the atom-based linear indices for finding functions that discriminate between the tyrosinase inhibitor compounds and inactive ones is presented. In this sense, discriminant models were applied and globally good classifications of 93.51% and 92.46% were observed for non-stochastic and stochastic linear indices best models, respectively, in the training set. The external prediction sets had accuracies of 91.67% and 89.44%. In addition, these fitted models were used in the screening of new cycloartane compounds isolated from herbal plants. A good behavior is shown between the theoretical and experimental results. These results provide a tool that can be used i…
Aplicación de la topología molecular a la predicción de la actividad antimalárica de análogos de la 4-anilinoquinolina
2021
La malaria es una enfermedad parasitaria causada por protozoos del género Plasmodium y transmitida por vectores del género Anopheles . En 2019 esta enfermedad se cobró la vida de más de 400.000 personas, de las cuales un 94 % se concentraban en la región de África. Uno de los principales problemas en el control de la malaria es la aparición de resistencias frente a los diferentes fármacos que existen, es por ello que es necesario el desarrollo de alternativas antimaláricas eficaces. En este estudio se ha aplicado la topología molecular a una serie de compuestos análogos de la 4-anilinoquinolina con actividad inhibitoria de la proliferación de 3 cepas de Plasmodium falciparum, una sensibl…
Combined use of PCA and QSAR/QSPR to predict the drugs mechanism of action. An application to the NCI ACAM Database
2009
During the years the National Cancer Institute (NCI) accumulated an enormous amount of information through the application of a complex protocol of drugs screening involving several tumor cell lines, grouped into panels according to the disease class. The Anti-cancer Agent Mechanism (ACAM) database is a set of 122 compounds with anti-cancer activity and a reasonably well known mechanism of action, for which are available drug screening data that measure their ability to inhibit growth of a panel of 60 human tumor lines, explicitly designed as a training set for neural network and multivariate analysis. The aim of this work is to adapt a methodology (previously developed for the analysis of …
Atom, atom-type, and total nonstochastic and stochastic quadratic fingerprints: a promising approach for modeling of antibacterial activity.
2005
The TOpological MOlecular COMputer Design (TOMOCOMD-CARDD) approach has been introduced for the classification and design of antimicrobial agents using computer-aided molecular design. For this propose, atom, atom-type, and total quadratic indices have been generalized to codify chemical structure information. In this sense, stochastic quadratic indices have been introduced for the description of the molecular structure. These stochastic fingerprints are based on a simple model for the intramolecular movement of all valence-bond electrons. In this work, a complete data set containing 1006 antimicrobial agents is collected and presented. Two structure-based antibacterial activity classificat…
Rapid prototyping platform for stream-oriented reconfigurable computing applications
2010
In this paper we present a methodology and tool for rapid prototyping of real time image processing applications. We describe our design flow of multiprocessor system on chip (MPSoC) architectures based on hardware/software components. This methodology provides automated methods to specify, generate the hardware, software, and the architectural interfaces between them. Our methodology starts from system level specification of the application with parallel processes described in C-code. The processes communicate through an abstract channel called streams. We describe also the solution that we proposed to synthesize a custom bus architecture for the reconfigurable computing applications, whic…
Implementing a culture of data in franchise systems : the ingredients for success
2020
The purpose of our research is to improve the understanding of the factors that explain the development of exchange relationships and facilitate the customer data management in franchise Systems. To this end, a literature review was conducted in the field of relationship marketing, and particulary, in relation to Bagozzi's theory of exchange (1974; 1975). Through its lexical and thematic analyses, the qualitative study highlights the principle of reciprocity in exchange in franchisor-franchisee-customer relationships with regard to customer data management. Reciprocity seems to be at the core of exchanges between the franchisor, franchisees and their customers.
Crosscanal et omnicanal: digitalisation des entreprises et de la relation client : synergie des canaux physiques et digitaux : interviews de professi…
2018
National audience; La 2e édition de cet ouvrage consacré à la stratégie omnicanal est une synthèse des connaissances et des pratiques sur la gestion de multiples canaux de communication et de distribution. S’appuyant sur des travaux de recherche, des exemples de différents secteurs et des avis d’experts, les auteurs font le point sur : l’importance du digital dans la consommation et la stratégie marketing ; l’évolution des points de contact avec les consommateurs ; la dynamique d’intégration des canaux : les stratégies multicanal, crosscanal et omnicanal ; la création de la valeur pour le client. Cet ouvrage propose un éclairage indispensable aux étudiants et aux professionnels désirant com…
Crosscanal et omnicanal: la digitalisation de la relation client
2015
National audience; Cet ouvrage pose la question de la place du digital au sein de la stratégie et des pratiques marketing d’une entreprise. Il a pour objectif de proposer une vision globale des solutions, qui intègrent les points de vue distribution et communication, en s’appuyant à la fois sur les connaissances issues de la recherche et les solutions pragmatiques mises en place par les entreprises. [Site de l'éditeur]
The effect of male-male competition and ornament size on mean and variance of courtship intensity towards heterospecific and conspecific females
2015
Discrimination between hetero- and conspecifics is the elementary choice an individual performs when searching for potential mates. The level of selectivity and strength of species discrimination is modified by variance in the quality of females, level of the male’s reproductive investment, mate search costs, and the competitive environment. The effect of the competitive environment on both species discrimination and conspecific mate choice has seldom been studied simultaneously. We experimentally manipulated territorial competition ofCalopteryx splendensdamselfly males in the wild, and asked two questions. First, does increased competition influence the territorial males’ responses towards…