• 대한화학회지
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• 제60권4호
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• pp.225-234
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• 2016

The activity of 34 sulfonamide derivatives has been estimated by means of multiple linear regression (MLR), artificial neural network (ANN), simulated annealing (SA) and genetic algorithm (GA) techniques. These models were also utilized to select the most efficient subsets of descriptors in a cross-validation procedure for non-linear -log (IC50) prediction. The results obtained using GA-ANN were compared with MLR-MLR, MLR-ANN, SA-ANN and GA-ANN approaches. A high predictive ability was observed for the MLR-MLR, MLR-ANN, SA-ANN and MLR-GA models, with root mean sum square errors (RMSE) of 0.3958, 0.1006, 0.0359, 0.0326 and 0.0282 in gas phase and 0.2871, 0.0475, 0.0268, 0.0376 and 0.0097 in solvent, respectively (N=34). The results obtained using the GA-ANN method indicated that the activity of derivatives of sulfonamides depends on different parameters including DP03, BID, AAC, RDF035v, JGI9, TIE, R7e+, BELM6 descriptors in gas phase and Mor 32u, ESpm03d, RDF070v, ATS8m, MATS2e and R4p, L1u and R3m in solvent. In conclusion, the comparison of the quality of the ANN with different MLR models showed that ANN has a better predictive ability.

• Bulletin of the Korean Chemical Society
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• 제17권2호
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• pp.147-152
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• 1996

To see the quantitative relationship between the structures of the C-7 substituted quinolones and their antibacterial activities, theoretical parameters such as the molecular van der Waals volume, surface area and some electrostatic parameters based on the molecular electrostatic potential, which represent lipophilicity, and some quantum mechanical parameters are introduced as descriptors. The sixteen substituted quinolone derivatives and twenty bacteria are used for the study. It is found that the QSARs of C-7 substituted quinolones are obtained for eleven bacteria and our descriptors are more useful for Gram positive organisms than negative ones. It is also shown that molecular surface area (or molecular Waals volume) of the C-7 substituent and net charge of C-7 atom of the quinolones are the descriptors of utmost importance.

• Journal of applied mathematics & informatics
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• 제34권3_4호
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• pp.319-330
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• 2016

The hyper-Zagreb index HM(G) of a simple graph G is defined as the sum of the terms (d_u+d_v)² over all edges uv of G, where d_u denotes the degree of the vertex u of G. In this paper, we present several upper and lower bounds on the hyper-Zagreb index in terms of some molecular structural parameters and relate this index to various well-known molecular descriptors.

• International Journal of CAD/CAM
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• 제6권1호
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• pp.99-104
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• 2006

Engineering graph plays an important role in design and manufacture, such as architecture, machinery, manufacture, military. However, almost no persons consider the security and copyright of two-dimensional engineering graph. A novel method for two-dimensional engineering graph watermark based U system is proposed in this paper. Watermarks generated by this technique can be successfully extracted even after rotation, translation and scaling transform.

• 컴퓨터교육학회논문지
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• 제7권5호
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• pp.111-120
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• 2004

영상의 칼라, 텍스쳐, 오브젝트의 형체 등과 같은 하위 수준의 특징을 표현할 수 있는 기술자를 MPEG-7 표준에서 규정하고 있다. 하지만, 각각의 기술자를 따로 분석함으로써는 성능 향상에 불충분한 점이 있었다. 본 논문에서는 칼라 기술자와 텍스쳐 기술자를 결합하여 영상검색의 성능을 향상시키는 방법을 제안한다. MPEG-7 표준에서 정의한 $l_{1}$-norm방법보다, 본 논문에서는 칼라 히스토그램의 경우 코사인 근사도 계수를, 에지 히스토그램의 경우 유클리디언 디스턴스를 적용 실험하여 진일보한 결과를 도출할 수 있었다.