基本構造的醫藥品設計在現今醫藥品化學領域佔主流的地位,然為了達到此目標，需要近20年努力同時並行改良各種技術。為實現因應迅速可反覆基本構造的創藥之環境，電腦圖像、高出力線源、演算處理能力、精製協議、虛擬篩選、以及結晶學等的進步是必要不可或缺的。然為突破在將創藥初期階段的成果朝產品開發展開的過程中所面臨的重大局面，亦須要有符合動力學最適化的功效和選擇性、改善要開發可因應各種生物學標的最高水準的醫藥品之規則系統和手法的各種工具。此學會聚焦於該領域的最新成果，預定由很多經驗豐富的專家發表研究。
重點演講
創藥結合動力學
David Swinney, Ph.D., CEO, Institute for Rare and Neglected Diseases Drug Discovery (iRND3)
Swinney先生多年從事能特別指定滿足未因應醫療需求之藥物作用的有效機序，找出有前景的先導化合物和臨床候選物等。此外，有關將結合動力學的研究應用在創藥方面，亦有優異的專業知識。他在美國華盛頓州西雅圖的華盛頓大學取得醫用化學博士學位後，在製藥業界（Roche、Syntex）累積20年以上的經歷，現在自己亦是共同成立者，擔任非營利研究機關Institute for Rare and Neglected Diseases Drug Discovery(iRND3, www.irnd3.org)的CEO。
各會議的主題
- 從構造到效用
- 自由能源計算和分子動力學模擬
- G蛋白質共軛受容體(GPCR)
- 基本fragment的醫藥品設計
- 成藥性(druggability)和基本動力學的醫藥品設計
- 最新的傾向和進步
晚餐短期課程
2012年6月6日 (6:00pm - 8:00pm)
結合動力學的原理：為了預測構造和動力學的關係*
講師
David Swinney, Ph.D., CEO, Institute for Rare and Neglected Diseases Drug Discovery (iRND3)
Xavier Barril, Ph.D., ICREA Research Professor, Physical Chemistry Department, University of Barcelona
本講座回答「為何必須關心動力學」、「應如何理解及預測構造和動力學的關係」之疑問，概觀藥物作用結合動力學的作用後，回顧迄今有關決定結合動力學構造的研究成果，聚焦於蛋白質配合基非共有複合體具體的事例。本講座有助於加深理解結合動力學領域化學研究和藥理學研究的現狀。
2012年6月7日 (6:30pm - 8:30pm)
PubChem Mining - From Small Molecule to Structures and Bioactivity *
Instructors:
Jun (Luke) Huan, Ph.D., Associate Professor, Electrical Engineering and Computer Science Department, University of Kansas
Yanli Wang, Ph.D., Associate investigator/Staff Scientist, National Center for Biotechnology Information (NCBI), National Library of Medicine (NLM), National Institutes of Health (NIH)
A number of universities recently started drug discovery centers. Among the list include Duke, University of North Carolina, Emory, Vanderbilt, Broad Institute, John Hopkins and many others. NIH has maintained its intramural drug discovery programs for a number of years. Recently NIH has started ambitious extramural funding programs to support academic-based drug discovery programs (with an estimated funding of ~$600M). With these new initiatives, huge volumes of data have been collected in an open and collaborative environment and such data are shared with the public free of charge.
In this short course, the presenter will review the knowledge discovery and management needs in the drug discovery process. One part of the talk will focus on an introduction to PubChem, a public repository for small molecule structures and bioactivity data, where several components facilitating data mining of biological assays test results, including data organization, search of chemicals and analysis for assay development will be covered. On the second part, latest computing and modeling methodology development, primarily those from data mining and machine learning will be overviewed.
The primary targeted audience of the tutorial is cheminformatics researchers and practitioners who are interested in developing or applying advanced computing techniques to support knowledge discovery in drug discovery and drug development programs. It may also help drug development and drug post-market safety monitoring. General knowledge of cheminformatics and statistics is assumed.
*參加晚餐短期課程需要另外辦理登記手續。
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