Author
A.M. Barbaro
Bio: A.M. Barbaro is an academic researcher from University of Bologna. The author has contributed to research in topics: Thin-layer chromatography & Hydrophilic interaction chromatography. The author has an hindex of 17, co-authored 48 publications receiving 1125 citations.
Papers
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TL;DR: RM values were calculated by interpolation or extrapolation from the ranges of linearity between RM values and composition of the mobile phase and the influence of substituent groups on the RM values of the penicillins.
194 citations
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TL;DR: In this paper, the authors re-examine all the TLC equations in order to assess whether the relationship between intercepts and slopes is a basic feature of the chromatographic determination of lipophilicity.
126 citations
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93 citations
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TL;DR: The experimental Rm values for a series of phenols were obtained by a reversed-phase TLC system and the extrapolation from a range of linear relationship between experimental RM values and acetone concentration provided a set of extrapolated Rmvalues used for studying the relationship between structure and activity in vitro and in vivo.
Abstract: The experimental Rm values for a series of phenols were obtained by a reversed-phase TLC system. The extrapolation from a range of linear relationship between experimental Rm values and acetone concentration provided a set of extrapolated Rm values. This were used for studying the relationship between structure and activity in vitro and in vivo. The possibility to obtain by means of the extrapolation technique the Rm values in a standard system for serveral series of chemotherapeutic agents is pointed out.
62 citations
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TL;DR: In this paper, the slopes of the TLC equations were shown to be related to the reciprocal of the solvent strength (1/E0), which supports the reliability of RM values as a lipophilicity parameter.
53 citations
Cited by
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TL;DR: To better evaluate, in the context of QSAR studies, new validation techniques such as bootstrapping and crossvalidation and the new analytic technique of partial least squares, seventeenQSAR results taken from nine recent publications were reexamined using these techniques.
Abstract: To better evaluate, in the context of QSAR studies, new validation techniques such as bootstrapping and crossvalidation and the new analytic technique of partial least squares (PLS), seventeen QSAR results taken from nine recent publications were reexamined using these techniques. The results indicate that bootstrapping and crossvalidation are more powerful indicators of possible chance correlation than are the classical tests based on assumed normal independent distribution of variables. Although PLS will not detect all correlations existing within a set of data, its conservative behavior is particularly valuable when the candidate physicochemical descriptors are numerous and non-orthogonal.
820 citations
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TL;DR: In this article, an extensive reparametrization of the atomic log P values and a detailed comparison of the performance of ALOGP and CLOGP methods on the Pomona Medchem database were presented.
Abstract: Molecular hydrophobicity (lipophilicity), usually quantified as log P (the logarithm of 1-octanol/water partition coefficient), is an important molecular characteristic in drug discovery. ALOGP and CLOGP are two of the most widely used methods for the estimation of log P. This work describes an extensive reparametrization of the atomic log P values and a detailed comparison of the performance of ALOGP and CLOGP methods on the Pomona Medchem database. Only the “star list” compounds having precisely measured log P values were used in this analysis. While the overall results with both methods are similar, analysis shows that the CLOGP method is better for very small molecules in the range of 1−20 atoms. The two methods are almost comparable in the range of 21−45 atoms, while the ALOGP method has better accuracy for molecules with more than 45 atoms. Although the rms deviation and the correlation coefficient for CLOGP predictions were marginally better than those for corresponding ALOGP predictions, the latte...
695 citations
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TL;DR: It is suggested that retention parameters, in particular the capacity factor obtained by extrapolation of retention data from binary eluents to 100% water, could successfully replace the n-octanol-water partition coefficient in studies on quantitative structure-activity relationship, and that their use may result in a better correlation with biological data.
413 citations
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TL;DR: The principle is proposed that drugs should be made as hydrophilic as possible without loss of efficacy, and Antihistamines are discussed in terms of what kind of hydrophobic-hydrophilic balance is best to avoid CNS-related problems.
404 citations
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TL;DR: The analyses in this review are all based on the operational definition of lipophilic character by log P from the octanol-water system, which is, of course, great advantage in using a single reference system.
334 citations