J Mol Graph. 1996 Oct;14(5):272-6.

Pharmacological distribution diagrams: a tool for de novo drug design.

Gálvez J, García-Domenech R, de Gregorio Alapont C, de Julián-Ortiz JV, Popa L.

Source

Unidad de Investigación de Diseño de Fármacos y Conectividad Molecular, Facultad de Farmacia, Universidad de València, Burjassot, Spain.

Abstract

Discriminant analysis applied to SAR studies using topological descriptors allows us to plot frequency distribution diagrams: a function of the number of drugs within an interval of values of discriminant function vs. these values. We make use of these representations, pharmacological distribution diagrams (PDDs), in structurally heterogeneous groups where generally they adopt skewed Gaussian shapes or present several maxima. The maxima afford intervals of discriminant function in which exists a good expectancy to find new active drugs. A set of beta-blockers with contrasted activity has been selected to test the ability of PDDs as a visualizing technique, for the identification of new beta-blocker active compounds.

PMID:: 9097233; [PubMed - indexed for MEDLINE]

MeSH Terms, Substances

MeSH Terms

Substances

Adrenergic beta-Antagonists

LinkOut - more resources

Full Text Sources

Supplemental Content

Related citations

Discrimination and selection of new potential antibacterial compounds using simple topological descriptors. [J Mol Graph Model. 2003]
Discrimination and selection of new potential antibacterial compounds using simple topological descriptors.
Murcia-Soler M, Pérez-Giménez F, García-March FJ, Salabert-Salvador MT, Díaz-Villanueva W, Medina-Casamayor P. J Mol Graph Model. 2003 Mar; 21(5):375-90.
Artificial neural networks and linear discriminant analysis: a valuable combination in the selection of new antibacterial compounds. [J Chem Inf Comput Sci. 2004]
Artificial neural networks and linear discriminant analysis: a valuable combination in the selection of new antibacterial compounds.
Murcia-Soler M, Pérez-Giménez F, García-March FJ, Salabert-Salvador MT, Díaz-Villanueva W, Castro-Bleda MJ, Villanueva-Pareja A. J Chem Inf Comput Sci. 2004 May-Jun; 44(3):1031-41.
QSAR analysis of hypoglycemic agents using the topological indices. [J Chem Inf Comput Sci. 2001]
QSAR analysis of hypoglycemic agents using the topological indices.
Murcia-Soler M, Pérez-Giménez F, Nalda-Molina R, Salabert-Salvador MT, García-March FJ, Cercós-del-Pozo RA, Garrigues TM. J Chem Inf Comput Sci. 2001 Sep-Oct; 41(5):1345-54.
Review Stereospecific pharmacokinetics and pharmacodynamics of beta-adrenergic blockers in humans. [J Pharm Pharm Sci. 2001]
Review Stereospecific pharmacokinetics and pharmacodynamics of beta-adrenergic blockers in humans.
Mehvar R, Brocks DR. J Pharm Pharm Sci. 2001 May-Aug; 4(2):185-200.
Review [The rational computer-aided design of new drugs]. [Vestn Ross Akad Med Nauk. 1996]
Review [The rational computer-aided design of new drugs].
Archakov AI, Ivanov AS. Vestn Ross Akad Med Nauk. 1996; (1):60-3.

See reviews... See all...

Cited by 2 PubMed Central articles

New active drugs against liver stages of Plasmodium predicted by molecular topology. [Antimicrob Agents Chemother. 2008]
New active drugs against liver stages of Plasmodium predicted by molecular topology.
Mahmoudi N, Garcia-Domenech R, Galvez J, Farhati K, Franetich JF, Sauerwein R, Hannoun L, Derouin F, Danis M, Mazier D. Antimicrob Agents Chemother. 2008 Apr; 52(4):1215-20. Epub 2008 Jan 22.
Prediction of quinolone activity against Mycobacterium avium by molecular topology and virtual computational screening. [Antimicrob Agents Chemother. 2000]
Prediction of quinolone activity against Mycobacterium avium by molecular topology and virtual computational screening.
Gozalbes R, Brun-Pascaud M, García-Domenech R, Gálvez J, Girard PM, Doucet JP, Derouin F. Antimicrob Agents Chemother. 2000 Oct; 44(10):2764-70.

Related information

Related Citations
Calculated set of PubMed citations closely related to the selected article(s) retrieved using a word weight algorithm. Related articles are displayed in ranked order from most to least relevant, with the “linked from” citation displayed first.
Cited in PMC
Full-text articles in the PubMed Central Database that cite the current articles.

Recent activity

Clear Turn Off Turn On

Pharmacological distribution diagrams: a tool for de novo drug design.
Pharmacological distribution diagrams: a tool for de novo drug design.
J Mol Graph. 1996 Oct ;14(5):272-6.

PubMed
Topological approach to analgesia.
Topological approach to analgesia.
J Chem Inf Comput Sci. 1994 Sep-Oct ;34(5):1198-203.

PubMed
The medical course of cancer patients with fever and neutropenia. Clinical ident...
The medical course of cancer patients with fever and neutropenia. Clinical identification of a low-risk subgroup at presentation.
Arch Intern Med. 1988 Dec ;148(12):2561-8.

PubMed
Hyperbilirubinemia does not interfere with hemoglobin saturation measured by pul...
Hyperbilirubinemia does not interfere with hemoglobin saturation measured by pulse oximetry.
Anesthesiology. 1989 Jan ;70(1):118-22.

PubMed
Untrained, unpaid, and unacknowledged: the patient as worker.
Untrained, unpaid, and unacknowledged: the patient as worker.
Arthritis Care Res. 1989 Mar ;2(1):16-21.

PubMed

Your browsing activity is empty.

Activity recording is turned off.

Turn recording back on

PubMed

Display Settings:

Send to:

Pharmacological distribution diagrams: a tool for de novo drug design.

Source

Abstract

MeSH Terms, Substances

MeSH Terms

Substances

LinkOut - more resources

Full Text Sources

Supplemental Content

Related citations

Cited by 2 PubMed Central articles

Related information

Recent activity

Simple NCBI Directory

Getting Started

Resources

Popular

Featured

NCBI Information