title: Quantitative structural-activity relationship (QSAR) study for fungicidal activities of thiazoline derivatives against rice blast.
abstract: For the development of new fungicides against rice blast, the quantitative structural-activity relationship (QSAR) analyses for fungicidal activities of thiazoline derivatives were carried out using multiple linear regression (MLR) and neural network (NN). We have studied the substituent effects at para site of R(1) and at three sites (ortho, meta, or para) of R(2) aromatic rings in compounds. The results of MLR and NN analyses in the training set of Set-3 showed good correlations (r(2) values of 0.829 and 0.966, respectively) between the descriptors and the fungicidal activities. Five descriptors including the non-overlap steric volume SV(R2C2)), Connolly surface area SA(R1), hydrophobicity Sigma pi(R2), and Hammett substituent constants (sigma(pR1) and sigma(mR2)) were selected as important factors of fungicidal activities. Although the descriptors of optimum MLR model were used in NN, the results were improved by NN. This means that the descriptors used in MLR model include non-linear relationships.
authors.affiliation: Bioanalysis and Biotransformation Research Center, Korea Institute of Science and Technology, PO Box 131, Cheongryang, Seoul 130-650, Republic of Korea.
authors.forename: Jin Soo
authors.initials: JS
authors.lastname: Song
authors.forename: Taesung
authors.initials: T
authors.lastname: Moon
authors.forename: Kee Dal
authors.initials: KD
authors.lastname: Nam
authors.forename: Jae Kyun
authors.initials: JK
authors.lastname: Lee
authors.forename: Hoh-Gyu
authors.initials: HG
authors.lastname: Hahn
authors.forename: Eui-Ju
authors.initials: EJ
authors.lastname: Choi
authors.forename: Chang No
authors.initials: CN
authors.lastname: Yoon
mesh_terms: D000935:Antifungal Agents / Q000138:chemical synthesis / Q000494:pharmacology*; D018360:Crystallography, X-Ray; D020082:Magnaporthe / Q000187:drug effects* / Q000472:pathogenicity; D013058:Mass Spectrometry; D008956:Models, Chemical; D015394:Molecular Structure; D016571:Neural Networks, Computer; D012275:Oryza / Q000187:drug effects* / Q000382:microbiology; D010935:Plant Diseases / Q000382:microbiology*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000935:Antifungal Agents