Biomedical subjects

A P Borosy

Publications and source records attributed to A P Borosy.

4 recordsLinked to original sources

PubMed2000

Exploratory chemometric analysis of the classification of pharmaceutical substances based on chromatographic data.

A chemometric study has been conducted on a published data set consisting of the retention times of 83 substances, from five pharmacological families, on eight HPLC systems. Principal component analysis, clustering and sequential projection pursuit were applied. In this way it was investigated to what extent the combination of chromatography and chemometrics allows one to make conclusions about pharmacological activities of (candidate) drugs and what the contribution is of the different HPLC systems considered.

Chromatography, High Pressure Liquid↗

PubMed2000

Use of mass spectrometry for assessing similarity/diversity of natural products with unknown chemical structures.

An evaluation whether mass spectral data contain useful information for assessing similarity/diversity of drug compounds is presented. A comparative study was carried out between Ward's hierarchical agglomerative clustering, based on the 2D Daylight fingerprints or on the mass spectra, of a small database of 66 synthetic substances. The influence of normalization of the mass spectral data on the clustering result has also been studied. The results were subsequently compared with an expert's classification of the same small dataset, based on own evaluation according to known structure and pharmacological activity.

Cluster Analysis↗

PubMed1998

[Three dimensional structure-activity relationships].

Among the indirect drug design approaches, the 3D QSAR methods have been of great importance. They now belong to the most attractive and effective modelling tools of modern drug research. In this review, three major topics will be covered. The first focuses on the conformational analysis, in the second part the DIstance COmparison (DISCO) strategy will be discussed, and in the last part the philosophy of the Comparative Molecular Field Analysis (CoMFA) will be briefly described and illustrated.

Computer Simulation↗

PubMed1998

[3D QSAR analysis of novel 5-HT1A receptor ligands].

In an effort to develop a quantitative ligand-binding model for 5-HT1A receptors, a pharmacophore mapping procedure, DIStance COmparison (DISCO) was used to identify structural features that are common in a novel set of pyridazinothiazepines and pyridazinooxazepines with moderate-to high affinity to 5-HT1A-receptors. The pharmacophore thus obtained provided a good starting point for a Comparative Molecular Field Analysis (CoMFA) study. The CoMFA gave acceptable statistical measure (R2CV = 0.52 by using six latent variables, whereas it afforded a non cross-validated R2 value of 1.00). Predictability of our model was tested by a separated prediction set of four compounds, for them the relative deviations between calculated and measured biological activity values did not exceed 10%.

Ligands↗