Literature DB >> 7730417

Topological approach to drug design.

J Gálvez1, R García-Domenech, J V de Julián-Ortiz, R Soler.   

Abstract

In this paper we demonstrated that by an adequate combination of different topological indices it is possible to select and design new active compounds in different therapeutical scopes, with a very high efficiency level. Particularly successful in the search of new "lead drugs", the results show the surprising ability of the topological methods to describe molecular structures.

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Year:  1995        PMID： 7730417     DOI： 10.1021/ci00024a017

Source DB:  PubMed          Journal:  J Chem Inf Comput Sci        ISSN： 0095-2338


  25 in total

1.  A new topological index to elucidate apolar hydrocarbons.

Authors:  F Torrens
Journal:  J Comput Aided Mol Des       Date:  2001-08       Impact factor: 3.686

2.  Optimization of a mathematical topological pattern for the prediction of antihistaminic activity.

Authors:  M J Duart; R García-Domenech; G M Antón-Fos; J Gálvez
Journal:  J Comput Aided Mol Des       Date:  2001-06       Impact factor: 3.686

3.  Indices of differences of path lengths: novel topological descriptors derived from electronic interferences in graphs.

Authors:  J Gálvez; R Garcia-Domenech; C de Gregorio-Alapont
Journal:  J Comput Aided Mol Des       Date:  2000-10       Impact factor: 3.686

4.  Predicting anticonvulsant activity of benzamides/benzylamines: computational approach using topological descriptors.

Authors:  S Sardana; A K Madan
Journal:  J Comput Aided Mol Des       Date:  2002 Aug-Sep       Impact factor: 3.686

5.  Theoretical study on modeling and prediction of optical rotation for biodegradable polymers containing α-amino acids using QSAR approaches.

Authors:  Shadpour Mallakpour; Mehdi Hatami; Hassan Golmohammadi
Journal:  J Mol Model       Date:  2011-07       Impact factor: 1.810

6.  QSAR studies on a number of pyrrolidin-2-one antiarrhythmic arylpiperazinyls.

Authors:  Alicja Nowaczyk; Katarzyna Kulig
Journal:  Med Chem Res       Date:  2011-01-07       Impact factor: 1.965

7.  Genetic neural network modeling of the selective inhibition of the intermediate-conductance Ca2+ -activated K+ channel by some triarylmethanes using topological charge indexes descriptors.

Authors:  Julio Caballero; Miguel Garriga; Michael Fernández
Journal:  J Comput Aided Mol Des       Date:  2005-12-23       Impact factor: 3.686

Review 8.  Computational methods in drug discovery.

Authors:  Gregory Sliwoski; Sandeepkumar Kothiwale; Jens Meiler; Edward W Lowe
Journal:  Pharmacol Rev       Date:  2013-12-31       Impact factor: 25.468

9.  Designing sedative/hypnotic compounds from a novel substructural graph-theoretical approach.

Authors:  E Estrada; A Peña; R García-Domenech
Journal:  J Comput Aided Mol Des       Date:  1998-11       Impact factor: 3.686

10.  A novel quinoline, MT477: suppresses cell signaling through Ras molecular pathway, inhibits PKC activity, and demonstrates in vivo anti-tumor activity against human carcinoma cell lines.

Authors:  Piotr Jasinski; Brandon Welsh; Jorge Galvez; David Land; Pawel Zwolak; Lori Ghandi; Kaoru Terai; Arkadiusz Z Dudek
Journal:  Invest New Drugs       Date:  2007-10-24       Impact factor: 3.850
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