Results 81 to 90 of about 11,478 (188)
In Silico Prediction of Physicochemical Properties [PDF]
, 2007 This report provides a critical review of computational models, and in particular(quantitative) structure-property relationship (QSPR) models, that are available for the prediction of physicochemical properties.
DEARDEN John, WORTH ANDREW
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QSPR of 3-aryloxazolidin-2-one antibacterials
Bioorganic & Medicinal Chemistry, 2004 A QSPR treatment has been applied to a data set consisting of 60 3-aryloxazolidin-2-one antibacterials to relate the in vitro minimum inhibitory concentration (MIC) (required to inhibiting growth of S. aureus) with theoretical molecular and fragment descriptors.
Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, PO Box 117200, Gainesville, FL 32611, USA ( host institution ) +3 more
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Combining QSPR modeling and the VIKOR method to rank opioid analgesic drugs via topological indices
Results in ChemistryOpioid analgesic drugs are widely used in modern medicine for pain management, anesthesia, and palliative care, making the study of their physicochemical properties essential for drug design and optimization.
Geethu Kuriachan, Parthiban A.
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Brazilian Journal of Pharmaceutical Sciences, 2010 Drugs acting on the central nervous system (CNS) have to cross the blood-brain barrier (BBB) in order to perform their pharmacological actions. Passive BBB diffusion can be partially expressed by the blood/brain partition coefficient (logBB).
Matheus Malta de Sá +2 more
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CombinatorixPy: Advancing mixture descriptors for computational chemistry
SoftwareXQuantitative Structure-Activity/Property Relationship (QSAR/QSPR) is a machine learning approach to predict chemical and physical properties of pure compounds; however, it has limited application in multi-component compounds.
Rahil Ashtari Mahini +4 more
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QSPR analysis of distance-based structural indices for drug compounds in tuberculosis treatment
HeliyonTuberculosis (TB) is one of the most contagious diseases that has a greater mortality rate than HIV/AIDS and the cases of TB are feared to rise as a repercussion of the COVID-19 pandemic.
Micheal Arockiaraj +6 more
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Eccentric indices based QSPR evaluation of drugs for schizophrenia treatment
HeliyonSchizophrenia is a long-term, serious mental health condition that affects how a person thinks, perceives, and behaves. This disorder often results in substantial difficulties in social interactions and work performance.
Muneeba Mansha +2 more
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Some Hypotheses on Commonality in Liquidity: New Evidence from the Chinese Stock Market [PDF]
In this paper, we examine four specific hypotheses relating to commonality in liquidity on the Chinese stock markets. These hypotheses are: (a) that market-wide liquidity determines liquidity of individual stocks; (b) that liquidity varies with firm size;
Paresh Kumar Narayan +2 more
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New N-aryloxy-phthalimide derivatives. Synthesis, physico-chemical properties, and QSPR studies
Open Chemistry, 2010 Tudose Madalina +7 more
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Novel QSAR and QSPR descriptors?
, 2006 For the past few weeks I have been working on a review article, which will contain a section with new QSAR/QSPR descriptors published in the period 2000-now.
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