Results 31 to 40 of about 29,861 (222)
Determining the Aggregation Number of Anionic Surfactants based on Conductivity Method: Employing QSAR-ANN Modelling Techniques for Predicting the aggregation number of surfactants [PDF]
شیمی کاربردی روز, 2022 In this study, a new modeling method using QSAR model and artificial neural network is used to predict the aggregation number of some anionic surfactants in aqueous solution at 25 °C.
behnaz abdous +2 more
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QSAR modeling of nanomaterials
WIREs Nanomedicine and Nanobiotechnology, 2011 AbstractA thorough understanding of the relationships between the physicochemical properties and the behavior of nanomaterials in biological systems is mandatory for designing safe and efficacious nanomedicines. Quantitative structure‐activity relationship (QSAR) methods help to establish such relationships, although their application to model the ...
BURELLO ENRICO, WORTH Andrew
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Environment InternationalPer- and polyfluorinated alkyl substances (PFAS), known for their widespread environmental presence and slow degradation, pose significant concerns. Of the approximately 10,000 known PFAS, only a few have undergone comprehensive testing, resulting in ...
Michalina Mudlaff +5 more
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Journal of Computer-Aided Molecular Design, 2010 The average error of pIC50 prediction reported for 140 structures in make-and-test applications of topomer CoMFA by four discovery organizations is 0.5. This remarkable accuracy can be understood to result from a topomer pose's goal of generating field differences only at lattice intersections adjacent to intended structural change.
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EXCLI Journal : Experimental and Clinical Sciences, 2022 The emergence of New Delhi metallo-beta-lactamase-1 (NDM-1) has conferred enteric bacteria resistance to almost all beta-lactam antibiotics. Its capability of horizontal transfer through plasmids, amongst humans, animal reservoirs and the environment ...
Tianshi Yu +5 more
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The inevitable QSAR renaissance [PDF]
Journal of Computer-Aided Molecular Design, 2011 QSAR approaches, including recent advances in 3D-QSAR, are advantageous during the lead optimization phase of drug discovery and complementary with bioinformatics and growing data accessibility. Hints for future QSAR practitioners are also offered.
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Graph Theory-Based Sequence Descriptors as Remote Homology Predictors
Biomolecules, 2019 Alignment-free (AF) methodologies have increased in popularity in the last decades as alternative tools to alignment-based (AB) algorithms for performing comparative sequence analyses. They have been especially useful to detect remote homologs within the
Guillermin Agüero-Chapin +6 more
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Advanced Materials, EarlyView.This review summarizes recent advances in metal‐based nanomaterials (MBNs) as multifunctional platforms for next‐generation diagnostics and nanodynamic therapies (NDTs), highlighting their structural tunability, diverse therapeutic modalities, and broad biomedical applications in oncology and infectious disease control.
Qihang Ding +11 more
wiley +1 more source
Molecules, 2019 Casein kinase II (CK2) is an intensively studied enzyme, involved in different diseases, cancer in particular. Different scaffolds were used to develop inhibitors of this enzyme.
Samer Haidar +10 more
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Integration of QSAR and In Vitro Toxicology [PDF]
Environmental Health Perspectives, 1996 The principles of quantitative structure-activity relationships (QSAR) are based on the premise that the properties of a chemical are implicit in its molecular structure. Therefore, if a mechanistic hypothesis can be proposed linking a group of related chemicals with a particular toxic end point, the hypothesis can be used to define relevant parameters
MARTIN D. BARRATT, MARK CHAMBERLAIN
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