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Dial-a-Molecule Grand Challenge Network continuation

拨号分子大挑战网络延续

基本信息

批准号：
EP/K004840/1
负责人：
Richard Whitby
金额：
$ 57.37万
依托单位：
University of Southampton
依托单位国家：
英国
项目类别：
Research Grant
财政年份：
2012
资助国家：
英国
起止时间：
2012 至无数据
项目状态：
已结题

来源：
https://gtr.ukri.org/projects?ref=EP%2FK004840%2F1
关键词：
Dial Molecule Grand Challenge Network

项目摘要

Much of modern life (and life itself) is based on molecules with specific structures and properties (e.g. as pharmaceuticals, agrochemicals, plastics, liquid crystals, electronic materials etc). The task of making molecules is challenging - an organic molecule containing just a few dozen atoms can easily take many man-years of effort to complete. The result is that many of the molecules we use are compromises - the easiest to make that have acceptable function, rather than being the best for the job. One example is pharmaceuticals when the need to use simple, easy to make compounds leads to cross-activity (interaction with other than the target biological system) as the compromise, and hence undesirable side effects.The aim of the 'Dial-a-Molecule' Grand Challenge (GC) is to make the synthesis of any desired molecule as easy as dialling a number thus removing a severe constraint to progress in many fields. A linked aim is to make synthesis 100% efficient. Currently in the production of a molecule many times the mass of the desired product (typically 1000's of times) is produced as waste with consequent disposal and cost implications. With 100% efficient synthesis there would be no waste to dispose of and the process would be much cheaper and consume less energy. It is a difficult problem which will require input from many disciplines not currently engaged with synthesis, and we estimate will require 20-40 years to accomplish. We expect that even the initial steps towards the GC will have substantial economic and scientific benefit as so much industry and science relies on access to designed molecules to progress. 2 years ago the EPSRC established the Dial-a-Molecule network to define a roadmap to the GC and to start to build the cross-disciplinary and industry-academia collaborations needed to deliver it. The network ran a launch meeting (200+ attending), 6 two day workshops (30-40 people at each) to identify the key challenges in theme and focus areas, and a variety of 1 day meetings. It has established a network of over 400 people (38% from industry, and of the academic members 58% are from outside the traditional synthesis area), a web site (www.dial-a-molecule.org), and delivered a draft roadmap to the GC to the EPSRC (final version to be published in April 12). The key challenges were identified as: 'Making synthesis predictable', as currently >90% of time is typically spent on failed or far from optimum reactions; 'Smart synthesis by design', as we need to be able to sequence reactions efficient and find the best route to targets; and 'Sustainable synthesis for a sustainable future' as any solution must be economically and environmentally beneficial. It reinforced that transforming synthesis into a more data driven discipline, and building a multi-disciplinary community to tackle the GC were crucial steps.The current grant seeks funding to extend the network for a 3 year period, at the end of which it expects to be self-sustaining. Although there is still work to be done extending the range and depth of involvement of a number of disciplines, the emphasis of the second phase is on delivering funded groups and consortia to start to tackle the challenges identified in the roadmap. It will run meetings in targeted areas to establish cross disciplinary groups to apply for funding, it will fund knowledge exchange between disciplines and between industry and academia, and will fund some proof-of-concept work in critical areas. It has an active industrial advisory board to ensure that opportunities for early stage commercial exploitation are not missed. The network will also raise the profile of 'Dial-a-Molecule' on both the national and international stage through open meetings, outreach work, and direct interactions with funders and politicians.

现代生活（以及生命本身）的大部分都是基于具有特定结构和性质的分子（例如药物、农用化学品、塑料、液晶、电子材料等）。制造分子的任务是具有挑战性的-一个只包含几十个原子的有机分子很容易需要许多人多年的努力才能完成。其结果是，我们使用的许多分子都是妥协-最容易使其具有可接受的功能，而不是最适合这项工作。一个例子是药物，当需要使用简单，容易制造的化合物导致交叉活性（与目标生物系统以外的相互作用）作为妥协，因此不受欢迎的副作用。“拨号分子”大挑战（GC）的目的是使任何所需分子的合成像拨号一样容易，从而消除了许多领域进展的严重限制。一个相关的目标是使合成100%有效。目前，在分子的生产中，所需产物的质量的许多倍（通常是1000倍）作为废物产生，随之而来的是处置和成本问题。100%有效的合成将不会有废物处理，该过程将更便宜，消耗更少的能源。这是一个困难的问题，需要许多目前没有从事合成的学科的投入，我们估计需要20-40年才能完成。我们预计，即使是迈向GC的最初步骤，也将产生巨大的经济和科学效益，因为如此多的工业和科学依赖于获得设计的分子来取得进展。2年前，EPSRC建立了Dial-a-Molecule网络，以确定GC的路线图，并开始建立交付GC所需的跨学科和产学合作。该网络举办了一次启动会议（200多人参加），6个为期两天的研讨会（每次30-40人），以确定主题和重点领域的关键挑战，以及各种为期1天的会议。它已经建立了一个由400多人组成的网络（38%来自工业界，58%的学术成员来自传统合成领域以外），一个网站（www.dial-a-molecule.org），并向理事会向EPSRC提交了一份路线图草案（最终版本将于4月12日出版）。关键的挑战被确定为：“使合成可预测”，因为目前>90%的时间通常花费在失败或远离最佳反应上;“通过设计进行智能合成”，因为我们需要能够有效地对反应进行排序并找到达到目标的最佳路线;以及“可持续合成以实现可持续的未来”，因为任何解决方案都必须具有经济和环境效益。它强调，将合成转化为一个更数据驱动的学科，并建立一个多学科社区来解决GC是至关重要的步骤。目前的赠款寻求资金，以延长网络3年的时间，在年底，它预计将自我维持。尽管在扩大一些学科的参与范围和深度方面仍有工作要做，但第二阶段的重点是提供资助的团体和财团开始应对路线图中确定的挑战。它将在目标领域举行会议，以建立跨学科小组来申请资金，它将资助学科之间以及工业界和学术界之间的知识交流，并将资助关键领域的一些概念验证工作。它有一个活跃的工业咨询委员会，以确保不会错过早期商业开发的机会。该网络还将通过公开会议、外联工作以及与资助者和政治家的直接互动，在国家和国际舞台上提高“打电话给分子”的形象。