title: QSAR model based on weighted MCS trees approach for the representation of molecule data sets.
abstract: In this paper we propose a new method for the generation of 2D-QSAR models for the prediction of activity values of chemicals. Maximum common substructures which are extracted from the data set are used for molecule classification in a tree, where the node of the tree represents molecules or common structures to groups of molecules and the arcs of the tree represent non isomorphic substructures between two nodes of the tree. All paths between pairwise leaf nodes are used to represent the equation system used as representational space in the building of the QSAR model. The proposed model, which is based on the combining of non isomorphic structures, use of molecular descriptors for the calculation of path lengths and classification of the data set based on maximum common substructures, considerably improves the generation of QSAR models with regard to the classical model based only on the use of a set of molecular descriptors. Optimization algorithms based on genetic algorithm and differential evolution approximations have also been used, resulting in the improvement and refinement of the equations obtained.
authors: Department of Computing and Numerical Analysis, University of Córdoba, Campus de Rabanales, Albert Einstein Building, E-14071 Córdoba, Spain. i82pabeb@uco.es
authors: Bernardo
authors: B
authors: Palacios-Bejarano
authors: Gonzalo
authors: G
authors: Cerruela García
authors: Irene
authors: I
authors: Luque Ruiz
authors: Miguel Ángel
authors: MÁ
authors: Gómez-Nieto
mesh_terms: D000465:Algorithms; D000900:Anti-Bacterial Agents / Q000737:chemistry* / Q000494:pharmacology; D002264:Carboxylic Acids / Q000737:chemistry; D016208:Databases, Factual; D019143:Evolution, Molecular; D007538:Isoniazid / Q000737:chemistry; D008826:Microbial Sensitivity Tests; D008962:Models, Theoretical; D015394:Molecular Structure; D009169:Mycobacterium tuberculosis / Q000187:drug effects*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000900:Anti-Bacterial Agents; D002264:Carboxylic Acids; D007538:Isoniazid
references: J Chem Inf Model. 2006 Jul-Aug;46(4):1678-86
references: 16859299
references: J Chem Inf Model. 2010 Oct 25;50(10):1872-86
references: 20873842
references: J Chem Inf Model. 2012 Jul 23;52(7):1798-805
references: 22725677
references: J Chem Inf Model. 2012 Mar 26;52(3):814-23
references: 22385389
references: Curr Med Chem. 2009;16(30):4032-48
references: 19747124
references: J Chem Inf Model. 2011 Jul 25;51(7):1575-81
references: 21644502
references: J Chem Inf Model. 2012 Jun 25;52(6):1607-20
references: 22646988
references: J Chem Inf Model. 2006 Nov-Dec;46(6):2310-8
references: 17125174
references: J Chem Inf Comput Sci. 2004 Jan-Feb;44(1):30-41
references: 14741008
references: J Med Chem. 2006 Nov 16;49(23):6672-82
references: 17154498
references: J Chem Inf Model. 2012 Jun 25;52(6):1413-37
references: 22582859
references: J Chem Inf Model. 2006 Sep-Oct;46(5):2022-9
references: 16995733
references: J Chem Inf Comput Sci. 2004 Sep-Oct;44(5):1763-73
references: 15446835
references: J Comput Chem. 2007 May;28(7):1252-60
references: 17299834
references: J Chem Inf Model. 2005 Sep-Oct;45(5):1352-68
references: 16180912
references: J Chem Inf Model. 2009 Feb;49(2):338-47
references: 19434835
references: J Chem Inf Model. 2011 Sep 26;51(9):2427-39
references: 21842860
references: J Chem Inf Model. 2011 Oct 24;51(10):2560-72
references: 21923153
references: J Chem Inf Model. 2006 Nov-Dec;46(6):2579-90
references: 17125198
references: J Chem Inf Comput Sci. 2002 Sep-Oct;42(5):1043-52
references: 12376991
references: J Chem Inf Model. 2006 Nov-Dec;46(6):2423-31
references: 17125184
references: J Chem Inf Model. 2010 Sep 27;50(9):1706-23
references: 20831219
references: J Chem Inf Model. 2006 Jan-Feb;46(1):180-92
references: 16426054
references: J Chem Inf Comput Sci. 2001 Jan-Feb;41(1):186-95
references: 11206373
references: J Chem Inf Model. 2011 Jun 27;51(6):1216-32
references: 21513354
references: ACS Chem Biol. 2012 Aug 17;7(8):1399-409
references: 22594495
references: J Chem Inf Model. 2010 Mar 22;50(3):339-48
references: 20121045
references: J Chem Inf Model. 2008 May;48(5):971-80
references: 18426198
references: J Chem Inf Model. 2012 Jan 23;52(1):16-28
references: 22017385
references: J Chem Inf Model. 2009 Aug;49(8):1952-62
references: 19603805
references: J Chem Inf Comput Sci. 2004 Nov-Dec;44(6):2083-98
references: 15554679
references: J Chem Inf Model. 2007 Jan-Feb;47(1):76-84
references: 17238251
references: J Chem Inf Comput Sci. 2004 Sep-Oct;44(5):1526-39
references: 15446810
references: J Chem Inf Model. 2012 Jun 25;52(6):1637-59
references: 22524152
references: J Chem Inf Model. 2010 Jun 28;50(6):961-78
references: 20527756
references: J Chem Inf Model. 2011 Nov 28;51(11):2843-51
references: 21955134
references: J Chem Inf Model. 2009 Mar;49(3):549-60
references: 19434895
references: J Chem Inf Model. 2005 Jul-Aug;45(4):839-49
references: 16045276
references: Bioorg Med Chem Lett. 2009 Feb 1;19(3):850-3
references: 19103484
references: J Chem Inf Model. 2006 Jan-Feb;46(1):264-76
references: 16426062
references: J Chem Inf Model. 2012 Jun 25;52(6):1660-73
references: 22642982
references: J Chem Inf Model. 2011 Dec 27;51(12):3036-49
references: 22098113
references: J Chem Inf Model. 2006 Nov-Dec;46(6):2267-77
references: 17125169
references: J Chem Inf Model. 2007 Jul-Aug;47(4):1279-93
references: 17511441