Journal ArticleDOI
Scales of solute hydrogen-bonding: their construction and application to physicochemical and biochemical processes
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This article is published in Chemical Society Reviews.The article was published on 1993-01-01. It has received 1896 citations till now. The article focuses on the topics: Solvation & High-performance liquid chromatography.read more
Citations
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Journal ArticleDOI
Ionic liquid-coated alumina-pretreated micro gas chromatography columns for high-efficient separations
TL;DR: It is inferred that alumina coating promotes the formation of a more uniform RTIL film, thereby enhancing the separation efficiency of microcolumns by coating silicon surface with a suitable material prior to depositing an ionic liquid.
Journal ArticleDOI
A method for chemometric classification of unknown vapors from the responses of an array of volume-transducing sensors.
Jay W. Grate,Barry M. Wise +1 more
TL;DR: Equations are developed to show how the characterization and classification of unknown vapors based on the responses on an array of polymer-based volume-transducing vapor sensors can be applied to arrays of sensors where each sensor responds to the fractional volume increase of the polymer upon vapor sorption.
Journal ArticleDOI
Thermochemical behavior of dissolved Carboxylic Acid solutes: Part 2 – Mathematical Correlation of Ketoprofen Solubilities with the Abraham General Solvation Model
TL;DR: In this paper, the Abraham general solvation model is used to calculate the numerical values of the solute descriptors for ketoprofen from experimental solubilities in organic solvents.
DissertationDOI
Algorithms for enhancing pattern separability, feature selection and incremental learning with applications to gas-sensing electronic nose systems
TL;DR: In this article, three different approaches are proposed for enhancing pattern separability for classification of closely spaced, or possibly overlapping clusters, and a new method, Learn++, is introduced for incremental learning of new data, when the original database is no longer available.
Journal ArticleDOI
Protein-Ligand Informatics Force Field (PLIff): Toward a Fully Knowledge Driven "Force Field" for Biomolecular Interactions.
Marcel L. Verdonk,R. Frederick Ludlow,Ilenia Giangreco,Ilenia Giangreco,Prakash Chandra Rathi +4 more
TL;DR: This paper illustrates how PLIff may be used in structure-based design applications, including interaction fields, fragment mapping, and protein-ligand docking, and performs at least as well as state-of-the art scoring functions in terms of pose predictions and ranking compounds in a virtual screening context.
References
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Journal ArticleDOI
The use of characteristic volumes to measure cavity terms in reversed phase liquid chromatography
Michael H. Abraham,J. C. McGowan +1 more
TL;DR: In this paper, it was shown that the use of the McGowans characteristic volume, Vx, is equivalent to using Leahy's computer-calculated intrinsic volumes, V1, for the cavity term mV/100, for 209 gaseous, liquid, and solid solutes.
Journal ArticleDOI
Do general anaesthetics act by competitive binding to specific receptors
Nicholas P. Franks,W. R. Lieb +1 more
TL;DR: It is shown that, over a 100,000-fold range of potencies, the activity of a pure soluble protein can be inhibited by 50% at anaesthetic concentrations which are essentially identical to those which anaesthetize animals.
Journal ArticleDOI
Hydrogen bonding: XVI. A new solute salvation parameter, π2H, from gas chromatographic data
TL;DR: In this article, the general salvation equation, log VG0 (or log L) was used to set up a new π2H parameter of solute dipolarity-polarisability, mainly through the extensive data of McReynolds and Patte et al.
Related Papers (5)
Determination of sets of solute descriptors from chromatographic measurements
The use of characteristic volumes to measure cavity terms in reversed phase liquid chromatography
Michael H. Abraham,J. C. McGowan +1 more