1,720,984 research outputs found
Carcinogenicity prediction of noncongeneric chemicals by augmented top priority fragment classification
No full textCarcinogenicity prediction is an important process that can be performed to cut down experimental costs and save animal lives. The current reliability of the results is however disputed. Here, a blind exercise in carcinogenicity category assessment is performed using augmented top priority fragment classification. The procedure analyses the applicability domain of the dataset, allocates in clusters the compounds using a leading molecular fragment, and a similarity measure. The exercise is applied to three compound datasets derived from the Lois Gold Carcinogenic Database. The results, showing good agreement with experimental data, are compared with published ones. A final discussion on our viewpoint on the possibilities that the carcinogenicity modelling of chemical compounds offers is presented
Model studies for predicting the diastereoselectivity in the condensation of aldehydes with zinc and copper complexes of amino acid derivatives. Part 1. Analysis and realization of the models
No full textIdentification of viable TCDD access pathways to human AhR PAS-B ligand binding domain
Full text linkUnintentionally released in the environment as by-products of industrial activities, dioxins, exemplified by 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), represent a primary concern for human health. Exposure to these chemicals is known to produce a broad spectrum of adverse effects, including cancer. The main mechanism of action of TCDD in humans involves binding to the Aryl hydrocarbon Receptor (AhR). Although qualitatively established, TCDD capture by the AhR remains poorly characterized at the molecular level. Starting from a recently developed structural model of the human AhR PAS-B domain, in this work we attempt the identification of viable TCDD access pathways to the human AhR ligand binding domain by means of molecular dynamics. Based on the result of metadynamics simulations, we identify two main regions that may potentially serve as access paths for TCDD. For each path, we characterize the residues closely interacting with TCDD, thereby suggesting a possible mechanism for TCDD capture. Our results are reviewed and discussed in the light of the available information about Human AhR structure and functions
Synthetic Approach to Kdo Glycosides via Exo-glycal Epoxides and Rationalization of the Stereochemical Outcome
No full textAsymmetric synthesis of beta-hydroxy-alfa-amino acids by condensation of aliphatic and aromatic aldehydes with zinc (II) and copper (II) complexes of (1R)-3-hydroxymethylene bornan-2-one glycine imines
No full textAsymmetric synthesis of diethyl alfa-amino-alfa-alkylphosphonates by alkylation of chiral phosphonoglycine equivalents: role of chelating effects
No full textAlkylation of chiral phosphonoglycine equivalents: asymmetric synthesis of diethyl-alfa-amino-alfa-alkylphosphonates
No full textDesign of beta-amino alcohols as chiral auxiliaries in the electrophilic amination of 1,2,3-oxazaphospholanes
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Going Beyond Counting First Authors in Author Co-citation Analysis
Full text linkThe present study examines one of the fundamental aspects of author co-citation analysis (ACA) - the way co-citation
counts are defined. Co-citation counting provides the data on which all subsequent statistical analyses and mappings
are based, and we compare ACA results based on two different types of co-citation counting - the traditional type that
only counts the first one among a cited work's authors on the one hand and a non-traditional type that takes into
account the first 5 authors of a cited work on the other hand. Results indicate that the picture produced through this non-traditional author co-citation counting contains more coherent author groups and is therefore considerably clearer. However, this picture represents fewer specialties in the research field being studied than that produced through the traditional first-author co-citation counting when the same number of top-ranked authors is selected and analyzed. Reasons for these effects are discussed
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