Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 9 of 9 for “"QSAR modeling"”.
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QSAR modeling of chemical penetration enhancers using novel replacement algorithms
… a Quantitative Structure-Activity Relationship (QSAR) model is applied to relate chemical penetration enhancer structures with the flux enhancement ratio through a statistical approach. A database, consisting of 61 non-polar CPEs, is selected for the study. Each compound is represented by 777 …
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Designing quantitative structure activity relationships (QSAR) to predict specific toxic endpoints for polybrominated diphenyl ethers (PBDE) in mammalian cell culture systems.
… and metabolism. This study is aimed at designing QSAR models for predicting toxic endpoints for PBDEs in mammalian cells. QSAR modeling uses the known chemicals' activity, which serve as surrogates to study unknown chemicals belonging to the same family. This research is a threefold process …
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Relationship Between Flavonoid Structure And Phase-II Metabolism
… 1A8 and UGT1A9 using pharmacophore and 2-D/3-D QSAR modeling techniques; 4) study the effect of change in backbone on the disposition of flavonoids in Caco-2 cells; 5) study the rate-limiting role of efflux transporters in the disposition of flavonols in Caco-2 cells; and 6) study the …
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Quantitative Structure-Activity Relationship Modeling to Predict Drug-Drug Interactions Between Acetaminophen and Ingredients in Energy Drinks
… a quantitative structure-activity relationship (QSAR) modeling approach that may be used to screen drugs early in development and bring new, beneficial drugs to market more quickly and at a lesser cost. A data set of 6532 drugs was obtained from DrugBank for which 292 QSAR descriptors were …
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INTEGRATION OF QUANTUM-MECHANICAL AND MOLECULAR DOCKING APPROACHES IN GLOBAL METHODS FOR METABOLISM PREDICTION OF XENOBIOTICS
… in silico xenobiotic metabolism prediction and QSAR modeling. The former can be used to optimize the ADMET profile of a potential candidate, thereby eliminating undesirable compounds. The latter strategy can be used to identify new hits and for hit-to-lead optimization in the early stages of the …
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Diversity oriented, computer guided catalyst design: Application of chemoinformatics to catalysis
… power of chemoinformatic diversity analysis and QSAR modeling with diversity and discovery oriented synthesis to rapidly and efficiently design active and selective catalysts for unsolved problems and novel transformations in synthetic organic chemistry. Chapter 2 focuses on the iterations of …
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Ligand-based drug design : I. conformational studies of GBR 12909 analogs as cocaine antagonists; II. 3d-QSAR studies of salvinorin a analogs as kappa opioid agonists
… of cocaine abuse. As a first step in the 3D-QSAR modeling of the dopamine transporter (DAT)/serotonin transporter (SERT) selectivity of these compounds, conformational analysis of a piperazine and related piperidine analog of GBR12909 is performed. These analogs have eight rotatable bonds and …
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Synthesis and Computational Studies on Hiv-1 Integrase Inhibitors
… structure activity relationship (3D-QSAR) modeling of the chalcone derivatives. A recent breakthrough in the field of anti-HIV research was achieved with the crystallization and 3D structure determination of a complete foamy virus IN-DNA complex. To take advantage of the power of …
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Targeting Traf6 For Cancer Therapeutical Development
… and LD50 values were curated based, and QSAR models were built using molecular descriptors of these compounds using the k-nearest neighbor (k-NN) method, and quality of these models were cross-validated.</p>