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Showing 1 to 8 of 8 for “"Qsar studies"”.
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QSAR studies of surfactant toxicity to Daphnia magna.
… (LAS), it was considered that the log P based QSAR originally developed to describe the toxicity of LAS to D. magna (Roberts, 1989) also would be a good predictor of the acute toxicity for FAES substances. Results of the toxicity studies showed that FAES substances were less toxic than …
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Characterisation, bioactivity and qsar studies of natural products from selected Namibian red marine algae
… Quantitative Structure Activity Relationships (QSARs) of the compound were determined. Methods: Frozen Plocamium leaves were soaked in dichloromethane (DCM) and methanol (MeOH) in a ratio 1:1 (v/v) for 48 hours. Concentrated Plocamium extracts were screened for phytochemical constituents. Total …
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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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ARTIFICIAL INTELLIGENCE (AI) APPROACHES IN DRUG DISCOVERY: DEVELOPMENT AND VALIDATION OF NEW STRATEGIES IN VIRTUAL SCREENING CAMPAIGNS
… and timelines. This Work examines various case studies in which AI has been applied, with the general purpose of improving the accuracy and reliability of predictive studies. The first analysed area is the xenobiotics metabolism, assessed with the support of highly accurate input data, collected …
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Modeling of flexible drug-like molecules : qsar of GBR 12909 analog dat/sert selectivity
… quantitative structure-activity relationship (3D-QSAR) studies led to focused models that were stable to y-value scrambling. Test set correlation validation led to one acceptable model (q^2=0.508, two components, r^2=0.685, average residual = 0.00 for the training set, 0.22 for the extended test …
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The Investigation of the Active Sites of Monoamine Oxidase (MAO) A and B and the Study of MAO-A Mediated Neurotoxicity Using 4-Substituted Tetrahydropyridines
… a view of the active sites, through SAR and QSAR studies. The excellent MAO-A and/or B substrate and inhibitor properties of various 1,4-disubstituted-1,2,3,6-tetrahydropyridine derivatives offer an interesting opportunity to probe the active sites of MAO-A and MAO-B. In an effort to explore …
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Synthesis and Computational Studies on Hiv-1 Integrase Inhibitors
… and synthesized. Substantial computational studies were also performed that could aid the design and development of potent HIV IN inhibitors. A part of this dissertation research, covered in Chapter 3, details the design, synthesis, and biological evaluation of 3-keto salicylic acid …
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Structure- and Ligand-Based Design of Novel Antimicrobial Agents
… or Quantitative Structure-Activity Relationship (QSAR) studies. The research presented here utilized both structure and ligand-based methods against two bacterial targets: <em>Bacillus anthracis </em>and <em>Mycobacterium tuberculosis</em>. The first part of this thesis details our efforts to …