Search results for "SELE"
showing 10 items of 4721 documents
Application of molecular topology to the prediction of potency and selection of novel insecticides active against malaria vectors
2005
Abstract A study on the basis of molecular topology has been carried out to predict the potency of insecticides active against malaria vectors (Culex) as well as to select novel compounds potentially active on those vectors. The results, performed over two sets of compounds, namely hormone-like and ‘common’ or wide-spectra insecticides, demonstrate that the adequate combination of topological charge indices and simple topological-geometric indices, yield very good results in both, the prediction of potency and the selection of new insecticides. Further development should be addressed in the future; however, the achievement described here is extremely encouraging.
Application of the modelling power approach to variable subset selection for GA-PLS QSAR models
2007
A previously developed function, the Modelling Power Plot, has been applied to QSARs developed using partial least squares (PLS) following variable selection from a genetic algorithm (GA). Modelling power (Mp) integrates the predictive and descriptive capabilities of a QSAR. With regard to QSARs for narcotic toxic potency, Mp was able to guide the optimal selection of variables using a GA. The results emphasise the importance of Mp to assess the success of the variable selection and that techniques such as PLS are more robust following variable selection.
Retrained Classification of Tyrosinase Inhibitors and “In Silico” Potency Estimation by Using Atom-Type Linear Indices
2012
In this paper, the authors present an effort to increase the applicability domain (AD) by means of retraining models using a database of 701 great dissimilar molecules presenting anti-tyrosinase activity and 728 drugs with other uses. Atom-based linear indices and best subset linear discriminant analysis (LDA) were used to develop individual classification models. Eighteen individual classification-based QSAR models for the tyrosinase inhibitory activity were obtained with global accuracy varying from 88.15-91.60% in the training set and values of Matthews correlation coefficients (C) varying from 0.76-0.82. The external validation set shows globally classifications above 85.99% and 0.72 fo…
Prospective computational design and in vitro bio-analytical tests of new chemical entities as potential selective CYP17A1 lyase inhibitors
2019
[EN] The development and advancement of prostate cancer (PCa) into stage 4, where it metastasize, is a major problem mostly in elder males. The growth of PCa cells is stirred up by androgens and androgen receptor (AR). Therefore, therapeutic strategies such as blocking androgens synthesis and inhibiting AR binding have been explored in recent years. However, recently approved drugs (or in clinical phase) failed in improving the expected survival rates for this metastatic-castration resistant prostate cancer (mCRPC) patients. The selective CYP17A1 inhibition of 17,20-lyase route has emerged as a novel strategy. Such inhibition blocks the production of androgens everywhere they are found in t…
Virtual darwinian drug design: QSAR inverse problem, virtual combinatorial chemistry, and computational screening.
2001
The generation of diversity and its further selection by an external system is a common mechanism for the evolution of the living species and for the current drug design methods. This assumption allows us to label the methods based on generation and selection of molecular diversity as "Darwinian" ones, and to distinguish them from the structure-based, structure-modulation approaches. An example of a Darwinian method is the inverse QSAR. It consists of the computational generation of candidate chemical structures and their selection according to a previously established QSAR model. New trends in the field of combinatorial chemical syntheses comprise the concepts of virtual combinatorial synt…
QSAR Analysis of Hypoglycemic Agents Using the Topological Indices
2001
The molecular topology model and discriminant analysis have been applied to the prediction of some pharmacological properties of hypoglycemic drugs using multiple regression equations with their statistical parameters. Regression analysis showed that the molecular topology model predicts these properties. The corresponding stability (cross-validation) studies performed on the selected prediction models confirmed the goodness of the fits. The method used for hypoglycemic activity selection was a linear discriminant analysis (LDA). We make use of the pharmacological distribution diagrams (PDDs) as a visualizing technique for the identification and selection of new hypoglycemic agents, and we …
News Selection Within Customer Magazines
2017
Customer magazines blur the boundaries between journalistic reporting and organizational information. On the one hand, customer magazines are intended to communicate the interests, brands, products, and services of an organization. On the other hand, their topics, style, and layout resemble those of journalistic publications, from which readers expect independent and objective reporting. While customer magazines are distributed in high numbers throughout different industries and play an increasingly important role in the media landscape, they have hardly been the focus of researchers to date. It is therefore quite unclear how editorial decisions are made within these publications. This stud…
Génération et interfaçage de lumière à photon unique et contrôle de la dynamique atomique ultra-rapide pour l’information quantique
2010
We develop a robust and realistic mechanism for the generation of indistinguishable single-photon (SP) pulses with identical frequency and polarization. They are produced on demand from a coupled double-Raman atom-cavity system driven by a sequence of laser pump pulses. This scheme features a high efficiency, the ability to produce a sequence of narrow-band SP pulses with a delay determined only by the pump repetition rate, and simplicity of the system free from complications such as repumping process and environmental dephasing. We propose and analyze a simple scheme of parametric frequency conversion for optical quantum information in cold atomic ensembles. Its remarkable properties are m…
Governing Survival Probability to Distill Quantum States
2005
A quantum system interacting with a repeatedly measured one undergoes a nonunitary time evolution pushing it into some specific subspaces. We deeply investigate the origin of the relevant selection rule, bringing to the light its connection with the survival probability related with the two-system interaction. The possibility of inducing an effective dynamics in the distilled subspace just during the distillation process is demonstrated.
Structural transformations in amorphous selenium as studied by the differential thermal analysis and exoelectron emission technique
2007
The parameters (temperature, activation energy) of the surface and volume glass transition (retrification process) in amorphous selenium produced by rapid quenching of the liquid phase have been determined using the EEE and DTA techniques. EEE is a surface effect connected with structural transformations in the surface layer whereas the DTA measurements give the information about the transformations occurring in the volume of the sample. It has been found that the surface retrification of selenium occurs with activation energy smaller than the volume retrification, both observed in the first heating run. The value of activation energy for the volume retrification measured in the second DTA …