基本构造的医药品设计在现今医药品化学领域占主流的地位,然为了达到此目标，需要近20年努力同时并行改良各种技术。为实现因应迅速可反覆基本构造的创药之环境，计算机图像、高出力线源、演算处理能力、精制协议、虚拟筛选、以及结晶学等的进步是必要不可或缺的。然为突破在将创药初期阶段的成果朝产品开发展开的过程中所面临的重大局面，亦须要有符合动力学最适化的功效和选择性、改善要开发可因应各种生物学标的最高水准的医药品之规则系统和手法的各种工具。此学会聚焦于该领域的最新成果，预定由很多经验丰富的专家发表研究。
重点演讲
创药结合动力学
David Swinney, Ph.D., CEO, Institute for Rare and Neglected Diseases Drug Discovery (iRND3)
Swinney先生多年从事能特别指定满足未因应医疗需求之药物作用的有效机序，找出有前景的先导化合物和临床候选物等。此外，有关将结合动力学的研究应用在创药方面，亦有优异的专业知识。他在美国华盛顿州西雅图的华盛顿大学取得医用化学博士学位后，在制药业界（Roche、Syntex）累积20年以上的经历，现在自己亦是共同成立者，担任非营利研究机关Institute for Rare and Neglected Diseases Drug Discovery(iRND3, www.irnd3.org)的CEO。
各会议的主题
- 从构造到效用
- 自由能源计算和分子动力学模拟
- G蛋白质共轭受容体(GPCR)
- 基本fragment的医药品设计
- 成药性(druggability)和基本动力学的医药品设计
- 最新的倾向和进步
晚餐短期课程
2012年6月6日 (6:00pm - 8:00pm)
结合动力学的原理：为了预测构造和动力学的关系*
讲师
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
本讲座回答「为何必须关心动力学」、「应如何理解及预测构造和动力学的关系」之疑问，概观药物作用结合动力学的作用后，回顾迄今有关决定结合动力学构造的研究成果，聚焦于蛋白质配合基非共有复合体具体的事例。本讲座有助于加深理解结合动力学领域化学研究和药理学研究的现状。
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.
*参加晚餐短期课程需要另外办理登记手续。
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