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Quantitative structure–property relationships of camptothecins in humans
Cancer Chemotherapy and Pharmacology, 2009To develop quantitative structure property relationships (QSPR) for the pharmacokinetics and the susceptibility to BCRP-mediated efflux of ten drugs in the camptothecin family of topoisomerase I inhibitors.Pharmacokinetic parameters (total and lactone clearance, total steady-state volume of distribution, and lactone:total area under the curve ratio ...
Chao, Xu +2 more
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A Stoichiometric Approach to Quantitative Structure—Property Relationships (QSPR).
ChemInform, 2003An unusual analogy between the quantitative structure-property relationships (QSPR), stoichiometry, chemical thermodynamics, and kinetics is presented. Namely, the conventional ordinary least-squares (OLS) QSPR analysis is modified so as to explicitly minimize the residuals of the species subject to a set of linear relations among the residuals.
Ilie, Fishtik, Ravindra, Datta
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Toxicology in Vitro, 2009
A quantitative structure-property relationship (QSPR) model for predicting the skin sensitization effects of chemical compounds has been developed. An extensive database of test results from three exclusive test procedures was used for QSPR model development.
Sharath, Golla +3 more
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A quantitative structure-property relationship (QSPR) model for predicting the skin sensitization effects of chemical compounds has been developed. An extensive database of test results from three exclusive test procedures was used for QSPR model development.
Sharath, Golla +3 more
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THREE-DIMENSIONAL QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS
2003Abstract is not ...
CRUCIANI, Gabriele +2 more
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Quantitative structure–property relationships in pharmaceutical research – Part 1
Pharmaceutical Science & Technology Today, 2000Quantitative structure-activity relationships (QSAR) have been applied for decades in the development of new drugs. Although a QSAR does not completely eliminate the trial and error factor involved in the development of a new drug, it certainly decreases the number of compounds synthesized by facilitating the selection of the most promising examples ...
Manish Grover +3 more
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Quantitative structure–property relationships in pharmaceutical research – Part 2
Pharmaceutical Science & Technology Today, 2000Part one of this two-part review described the advantages and limitations of quantitative structure-property relationships (QSPR), and offered an overview of the components involved in the development of correlations1. Part two provides a discussion of a few notable examples of relationships with organoleptic, physicochemical and pharmaceutical ...
Manish Grover +3 more
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Building a Quantitative Structure-Property Relationship (QSPR) Model
2019Knowing the physicochemical and general biochemical properties of a compound is critical to understanding how it behaves in different biological environments and to anticipating what is likely to happen in situations where that behavior cannot be measured directly.
Robert D, Clark, Pankaj R, Daga
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Distance-Related Indexes in the Quantitative Structure−Property Relationship Modeling
Journal of Chemical Information and Computer Sciences, 2001A comparative study of structure-boiling point modeling for a set of 180 acyclic and cyclic hydrocarbons (DS-180) and two of its subsets (one containing a selection of 76 acyclic and cyclic alkanes (DS-76), and the other containing 104 (DS-104) mono- and polycyclic butanes through octanes) using several known and novel distance-related indices is ...
Lučić, Bono +3 more
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Quantitative Structure–Property Relationships for Vapor Pressure of PCDD/Fs
Bulletin of Environmental Contamination and Toxicology, 2001GSF, Natl Res Ctr Environm & Hlth, Inst Ecol Chem, D-85764 Munich, Germany; State Key Lab Freshwater Ecol & Biotechnol, Wuhan 430072, Peoples R China; Dalian Univ Technol, Sch Environm Sci & Technol, Dalian 116012, Peoples R ...
J W, Chen +4 more
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Quantitative Structure-Property Relationship: XXII. Polycyclic Aromatic Hydrocarbons
Russian Journal of General Chemistry, 2005The previously suggested quantitative structure-property relationship was applied to estimating the properties of polycyclic aromatic hydrocarbons containing from two to six benzene rings fused in various modes. For these compounds, the boiling points, retention indices, and distribution factors in the octanol-water system were calculated.
I. B. Golovanov, S. M. Zhenodarova
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