Journal of Cheminformatics ( IF 8.6 ) Pub Date : 2012-05-01 , DOI: 10.1186/1758-2946-4-s1-a1 Frank Oellien , Uli Fechner , Thomas Engel
25 years ago members of the Chemistry-Information-Computers (CIC) division of the German Chemical Society (GDCh) [1] realized that the usage of computers will play a major role in the processing of chemical information and that computational methods will have a large impact on chemical research approaches. At that time, Computational Chemistry was not yet established as a research field. Thus, scientists working in this area were typically chemists from all realms of chemistry who happened to have an interest in computers. To address the initial issues in the field of Computational Chemistry in a collaborative manner, the workshop “Software-Entwicklung in der Chemie” (software development in chemistry) — later renamed the CIC-Workshop — was established. The foundations were laid in this annual workshop and many projects and scientific outcomes originated from it in the years thereafter. While the initial workshops focused on the implementation of chemical databases, other topics, such as structure elucidation, structure representation and data mining, gained importance over the following years. The scientific network became more and more international over the intervening years, so much so that the CIC board decided in 2005 to change the, up to that point, German workshop into an international conference. The 7th German Conference on Chemoinformatics (GCC2011) was held from the 6th to the 8th of November 2011 in Goslar, Germany. The CIC division invited the chemoinformatics and molecular modeling community to the GCC2011 to celebrate the 25th anniversary of the CIC-workshop.
The conference focused on recent developments and trends in the fields of
Chemoinformatics and Drug Discovery
Chemical Information, Patents and Databases
Molecular Modeling
Computational Materials Science and Nanotechnology
As always, contributions from other research areas of Computational Chemistry were also welcome.
Despite the recent major changes in the pharmaceutical industry and the resulting decrease in research, the number of participants was comparable to the German Conference on Chemoinformatics in 2010. The international character of the conference was even more pronounced than in the preceding years due to the 149 participants from 18 countries (Figure 1, 2).
149 participants from 18 countries and 5 continents attended the GCC2011.
Full size image
Participants of the 7th German Conference on Chemoinformatics (GCC2011), November 6 – 8, 2011 in Goslar, Germany.
Full size imageFollowing the tradition, the conference was opened up by the “Free-Software-Session” and the “Chemoinformatics Market Place” on Sunday afternoon. Four Open Source projects — Travis, Knime, ParadocS and DebiChem — were presented in the “Free-Software-Session” and three preconference workshops were given by the companies Chemical Computing Group, Tripos and Xemistry. The first day of the conference was concluded by dinner and an evening lecture by Johann Gasteiger (“25 Years of CIC – Achievements and Future Goals”) both of which took place in the ore mine of Rammelsberg.
The program of the following two days included plenary lectures from six well-known keynote speakers from industry and academia (Oliver Kohlbacher, University of Tübingen, Germany; Colin Groom, CCDC, Cambridge, UK; Eva Rauls, University of Paderborn, Germany; Colin Batchelor, RCS, Cambridge, UK; Herbert Köppen, Boehringer Ingelheim, Germany and Xavier Barril, University of Barcelona, Spain), as well as 17 lectures and 71 poster presentations.
A special highlight of the conference was the FIZ-CHEMIE-Berlin awards (Figure 3). The CIC division awards this prize every year to the best diploma thesis and the best PhD thesis in the field of Computational Chemistry. The prize for the PhD thesis was awarded to Dr. Volker Hähnke from the group of Prof. Gisbert Schneider, ETH Zurich for his dissertation “Text-based Similarity Searching for Hit- and Lead-Candidate Identification”. The award for the best diploma thesis was given to Daniel Moser from the group of Jun. Prof. Eugen Proschak, University of Frankfurt for his excellent master thesis “Design of Dual Ligands Using Excessive Pharmacophore Query Alignment”. Due to the closedown of the FIZ CHEMIE Berlin, these prizes were awarded for the last time in 2011. To continue its support of young German scientists in the future, starting with the GCC2012, the CIC division will endow the “CIC Advancement Award for Computational Chemistry”.
FIZ CHEMIE Berlin Awards 2011: from left to right, Rene de Planque (Head of the FIZ CHEMIE Berlin), Volker Hähnke (FIZ CHEMIE Berlin awardee, dissertation prize; NCBI, Bethesda, USA), Daniel Moser (FIZ CHEMIE Berlin awardee, master thesis prize; University of Frankfurt, Germany) and Frank Oellien (Chair of the GDCh CIC division).
Full size imageThe conference ended on Tuesday evening with a conference dinner and a speaker who was announced as a “special guest from MIT”. The special guest turned out to be Thomas Fraps, a magician who presented a very entertaining show. In the end he left a pleased and puzzled audience who could not find the answers to his “scientific experiments”. A lot of problems in Computational Chemistry have been solved in the last 25 years, yet the road ahead is full of challenging issues waiting to be tackled.
- 1.
GDCh CIC Division. [http://www.gdch.de/cic]
- 2.
FIZ CHEMIE Berlin Award. [https://www.gdch.de/netzwerk-strukturen/fachstrukturen/chemie-information-computer-cic/cic-foerderpreis-fuer-computational-chemistry.html]
Affiliations
GDCh-CIC Division Chair, Intervet Innovation GmbH – MSD Animal Health, Zur Propstei, 55270, Schwabenheim, Germany
Frank Oellien
GDCh-CIC Division Board Member, Beilstein-Institut zur Förderung der Chemischen Wissenschaften, Trakehner Str. 7-9, 60487, Frankfurt, Germany
Uli Fechner
GDCh-CIC Division Co-Chair and Conference Chair, Fakultät für Chemie und Pharmazie, Universität München, Butenandtstr. 5-13, 81377, München, Germany
Thomas Engel
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Correspondence to Frank Oellien.
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Cite this article
Oellien, F., Fechner, U. & Engel, T. GCC2011 – 25 years of computational chemistry meetings. J Cheminform 4, A1 (2012). https://doi.org/10.1186/1758-2946-4-S1-A1
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中文翻译：
第七届德国化学信息学会议：25 CIC-Workshop Goslar，德国。2011 年 11 月 6-8 日。摘要。
25 年前，德国化学学会 (GDCh) [ 1 ]化学信息计算机 (CIC) 分部的成员意识到计算机的使用将在化学信息处理中发挥重要作用，并且计算方法将具有化学研究方法的巨大影响。当时，计算化学还没有成为一个研究领域。因此，在该领域工作的科学家通常是来自所有化学领域的化学家，他们碰巧对计算机感兴趣。为了以合作的方式解决计算化学领域的初始问题，研讨会“Software-Entwicklung in der Chemie”（化学软件开发）——后来更名为 CIC-Workshop——成立。在这个一年一度的研讨会上奠定了基础，在此后的几年里，许多项目和科学成果都源于它。虽然最初的研讨会侧重于化学数据库的实施，但其他主题，如结构解析、结构表示和数据挖掘，在接下来的几年中变得越来越重要。在此期间，科学网络变得越来越国际化，以至于 CIC 董事会在 2005 年决定将当时的德国研讨会改为国际会议。的7个 上化学信息德国会议（GCC2011）从6保持日至8日2011 年 11 月在德国戈斯拉尔举行。中投部门邀请了化学信息学和分子模拟社区到GCC2011庆祝25日的CIC-车间周年。
会议重点讨论了以下领域的最新发展和趋势
化学信息学和药物发现
化学信息,专利和数据库
分子建模
计算材料科学与纳米技术
与往常一样，也欢迎来自计算化学其他研究领域的贡献。
尽管最近制药行业发生了重大变化，导致研究减少，但参会人数与 2010 年德国化学信息学会议相当。由于 149来自18个国家的参与者（图1，2）。
来自18个国家和5大洲的149名参与者参加了GCC2011。
全尺寸图片7参会次8，2011年戈斯拉尔，德国-在德国化学信息学大会（GCC2011），11月6日。
全尺寸图片按照传统，会议于周日下午由“自由软件专场”和“化学信息学市场”拉开帷幕。四个开源项目——Travis、Knime、ParadocS 和 DebiChem——在“自由软件会议”中展示，化学计算集团、Tripos 和 Xemistry 公司举办了三个会前研讨会。会议的第一天以晚餐和 Johann Gasteiger 的晚间讲座（“CIC 25 年——成就和未来目标”）结束，这两场会议都在拉梅尔斯堡矿场举行。
接下来两天的项目包括来自工业界和学术界的六位知名主讲人（Oliver Kohlbacher，德国蒂宾根大学；Colin Groom，CCDC，英国剑桥；Eva Rauls，德国帕德博恩大学；Colin Batchelor，RCS，英国剑桥；Herbert Köppen，勃林格殷格翰，德国和 Xavier Barril，西班牙巴塞罗那大学），以及 17 场讲座和 71 次海报展示。
会议的一个特别亮点是 FIZ-CHEMIE-柏林奖（图3）。CIC 部门每年都会将该奖项授予计算化学领域的最佳文凭论文和最佳博士论文。博士论文奖授予苏黎世联邦理工学院 Gisbert Schneider 教授小组的 Volker Hähnke 博士，他的论文“基于文本的相似性搜索用于命中和主要候选识别”。法兰克福大学 Eugen Proschak Jun. Prof. Eugen Proschak 教授小组的 Daniel Moser 获得了最佳文凭论文奖，以表彰他的优秀硕士论文“使用过度药效团查询对齐的双配体设计””。由于柏林 FIZ CHEMIE 关闭，这些奖项最后一次颁发是在 2011 年。为了未来继续支持德国年轻科学家，从 GCC2012 开始，CIC 部门将授予“CIC 计算进步奖”。化学”。
2011 年 FIZ CHEMIE 柏林奖：从左到右，Rene de Planque（FIZ CHEMIE Berlin 负责人）、Volker Hähnke（FIZ CHEMIE Berlin 获奖者，论文奖；NCBI，Bethesda，美国）、Daniel Moser（FIZ CHEMIE 柏林获奖者，硕士）论文奖；德国法兰克福大学）和 Frank Oellien（GDCh CIC 部门主席）。
全尺寸图片会议于周二晚上以会议晚宴和一位被宣布为“麻省理工学院特邀嘉宾”的演讲者结束。特邀嘉宾竟然是魔术师托马斯·弗拉普斯（Thomas Fraps），他的表演非常有趣。最终，他留下了一个既高兴又困惑的听众，他们找不到他的“科学实验”的答案。在过去的 25 年中，计算化学中的许多问题已经得到解决，但未来的道路上充满了等待解决的挑战性问题。
- 1.
GDCh CIC事业部。[ http://www.gdch.de/cic ]
- 2.
FIZ CHEMIE柏林奖。[ https://www.gdch.de/netzwerk-strukturen/fachstrukturen/chemie-information-computer-cic/cic-foerderpreis-fuer-computational-chemistry.html ]
隶属关系
GDCh-CIC 部门主席，Intervet Innovation GmbH – MSD Animal Health, Zur Propstei, 55270, Schwabenheim, Germany
弗兰克·欧林
GDCh-CIC 分部董事会成员，Beilstein-Institut zur Förderung der Chemischen Wissenschaften，Trakehner Str。7-9, 60487, 法兰克福, 德国
乌利·费希纳
GDCh-CIC 分部联合主席和会议主席，Fakultät für Chemie und Pharmazie，慕尼黑大学，Butenandtstr。5-13, 81377, 慕尼黑, 德国
托马斯·恩格尔
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Oellien, F., Fechner, U. & Engel, T. GCC2011 – 25 年的计算化学会议。J Cheminform 4， A1（2012 年）。https://doi.org/10.1186/1758-2946-4-S1-A1
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