利用化學資訊學估計酵素活性

The assessment of enzyme activity from cheminformatics

蕭雅莉(Ya-Li Hsiao)

指導教授 ： 張培均

亞洲大學/資訊學院/生物資訊學系碩士班/碩士(2008年)

摘要

化學資訊學是利用資訊的方法來解決化學的問題。化學資訊學是一個廣泛的科學，依賴化學、生物學與計算機科學的介面使用在大量的資料分析，幫助科學家建立有意義的資料，藉由適當的資訊技術，企圖從資料樣本準確地預測化學的本質。幫助化學家們分析已知的特定資料，來促進發展新穎的化合物、物質及製作步驟。

利用化學資訊工具緊密結合一般有用的生物資料和化學資料，並在生物電腦網路的模擬軟體發展下，有系統地了解小分子影響生物系統的途徑，對藥物的開發及目標誘導很實用。

合成生物學是生物化學的支鏈，致力於合成不存在自然界的分子結構或多分子組織系統。藉由力學控制協助化學或生物化學合成人造-非自然的生物分子或非共價鍵交互作用的結構。現代生物技術可以獲得任意新穎的多胜肽及塑造具有簡單新陳代謝、系統複製和潛在演化能力的細胞模型。

我們從公開的資料庫BRENDA蒐集各類酵素的胺基酸序列及 値和 値。藉 值、 值變化與序列上胺基酸的酸鹼性、凡得瓦體積、表面積與疏水性物理化學性質的相關性，預測未知蛋白質的 值和 值；與探討若 值與 值相關性高時，預測小分子的性質。

關鍵字

化學資訊學、酵素、酵素動力學、BRENDA資料庫、線性回歸分析

並列摘要

Cheminformatics,the application of informatics methods to solve chemical problems . Chemoinformatics is a vast discipline, standing on the interface between chemistry, biology, and computer science. To help scientist to building up the significant datas by properly informative techniques, intent to accurately forecast the essence of chemistry from informative samples. To help chemists to analyze known the specific information to facilitate with developing the de noved compound and materials as well as manufacture procedure.

Utilize the cheminformatic tools to closely integrate the normally useful bioinformation and cheminformatic, also to develop the simulated software in biocomputer network, to systematic known small molecular has affect the path of biology systematic, practical utility in the drug developing and objective induction.

Synthetic biology as a broad and novel fiel has also a chemical branch,whereas synthetic biology has to do with bioengineering of new forms of life which do not exist in nature.

Synthetic biology is a branch of biology chemistry , it was devoted to the molecular structure or the multeity molecular organization system that both are inexistence in the nature field. Through the mechanical control to assist chemistry or biochemistry to realization the structure of the synthetize artifical non-natured biology molecular or the interact effective of supramolecular.

Nowadays biological techniques be able to acquire the broad and novel polypetides also it can forming the simple metabolism with the system is replicating and potentially capable of evolution the cellular model.

We collect each amino acid sequences of enzyme and the value of and from public databases, and by the changed value of and that we got the correlation of physical-chemical properties in Acidity-Alkaline、van der waals、surface area and hydrophobic,to predictive the unknown protein that the value of and ; and to study if and are high correlative then we should forecast the properties of small molecular.

並列關鍵字

Cheminformatics, Enzyme, Enzyme Kinetics, BRENDA Database, Linear Regression Analysis

參考文獻

﹝1﹞William Lingran Chen, Chemoinformatics: Past, Present, and Future, J Chem Inf Model. 2006 Nov-Dec;46(6):2230-55.

﹝2﹞Engel , T., Basic overview of chemoinformatics. J Chem Inf Model. 2006 Nov-Dec;46(6):2267-77.

﹝4﹞Dimitris, K., Agrafiotis, Deepak Bandyopadhyay, Wegner , JK., and Vlijmen , HV., Recent Advances in Chemoinformatics, J. Chem. Inf. Model., 47 (4), 1279 -1293, 2007.

﹝6﹞Alan , F., Structure and mechanism in protein science :a guide to enzyme atalysis and protein folding New York :W.H. Freeman,c1999.

﹝8﹞Heinemann , M., Sven Panke Synthetic biology – putting engineering into biology Bioinformatics, Advance Access published September 5, 2006.