Unified QSAR & network‐based computational chemistry approach to antimicrobials. II. Multiple distance and triadic census analysis of antiparasitic drugs complex networks
- 6 May 2009
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 31 (1), 164-173
- https://doi.org/10.1002/jcc.21292
Abstract
In the previous work, we reported a multitarget Quantitative Structure‐Activity Relationship (mt‐QSAR) model to predict drug activity against different fungal species. This mt‐QSAR allowed us to construct a drug–drug multispecies Complex Network (msCN) to investigate drug–drug similarity (González‐Díaz and Prado‐Prado, J Comput Chem 2008, 29, 656). However, important methodological points remained unclear, such as follows: (1) the accuracy of the methods when applied to other problems; (2) the effect of the distance type used to construct the msCN; (3) how to perform the inverse procedure to study species–species similarity with multidrug resistance CNs (mdrCN); and (4) the implications and necessary steps to perform a substructural Triadic Census Analysis (TCA) of the msCN. To continue the present series with other important problem, we developed here a mt‐QSAR model for more than 700 drugs tested in the literature against different parasites (predicting antiparasitic drugs). The data were processed by Linear Discriminate Analysis (LDA) and the model classifies correctly 93.62% (1160 out of 1239 cases) in training. The model validation was carried out by means of external predicting series; the model classified 573 out of 607, that is, 94.4% of cases. Next, we carried out the first comparative study of the topology of six different drug–drug msCNs based on six different distances such as Euclidean, Chebychev, Manhattan, etc. Furthermore, we compared the selected drug–drug msCN and species–species mdsCN with random networks. We also introduced here the inverse methodology to construct species–species msCN based on a mt‐QSAR model. Last, we reported the first substructural analysis of drug–drug msCN using Triadic Census Analysis (TCA) algorithm. © 2009 Wiley Periodicals, Inc. J Comput Chem 2010Keywords
This publication has 53 references indexed in Scilit:
- Unified QSAR approach to antimicrobials. Part 3: First multi-tasking QSAR model for Input-Coded prediction, structural back-projection, and complex networks clustering of antiprotozoal compoundsBioorganic & Medicinal Chemistry, 2008
- The Connectivity Map: Using Gene-Expression Signatures to Connect Small Molecules, Genes, and DiseaseScience, 2006
- Global topological features of cancer proteins in the human interactomeBioinformatics, 2006
- Antifungal Agents. 11.N-Substituted Derivatives of 1-[(Aryl)(4-aryl-1H-pyrrol-3-yl)methyl]-1H-imidazole: Synthesis, Anti-CandidaActivity, and QSAR StudiesJournal of Medicinal Chemistry, 2005
- Posetic Quantitative Superstructure/Activity Relationships (QSSARs) for ChlorobenzenesJournal of Chemical Information and Modeling, 2005
- Protein complexes and functional modules in molecular networksProceedings of the National Academy of Sciences of the United States of America, 2003
- Chemical Genomic Profiling of Biological Networks Using Graph Theory and Combinations of Small Molecule PerturbationsJournal of the American Chemical Society, 2003
- Symmetry considerations in Markovian chemicals ‘in silico’ design (MARCH-INSIDE) I: central chirality codification, classification of ACE inhibitors and prediction of σ-receptor antagonist activitiesComputational Biology and Chemistry, 2003
- The Structure of the WebScience, 2001
- Molecular Search of New Active Drugs AgainstToxoplasma GondiiSAR and QSAR in Environmental Research, 1999