Dial-a-Molecule Grand Challenge Network, Phase III

设计的分子是许多现代生活的基础，例如制药、农用化学品、塑料、液晶、电子材料等)。发现具有所需性质的新分子的任务受到使它们导致妥协所需时间的限制。例如，在制药中，当需要使用简单、容易制造的化合物时，会导致交叉活性(与目标生物系统以外的相互作用)作为折衷，从而产生不良副作用。“分子拨号”的目的是让任何想要的分子的合成都像从供应商那里订购现有化学物质一样快。一个相关的目标是以更低的能源使用量和更少的浪费来提高化学品的生产效率。拨号分子网络于2010年被EPSRC确定为物理学的三大挑战之一，目标是“在20-40年内，科学家将能够使用安全、经济可行和可持续的过程，在对最终用户有用的时间框架内交付任何所需的分子。”在其第一阶段，它制定了一个路线图(www.ial-a-molecule.com)，描述了实现大挑战所需的进展。与数学、工程、计算机科学、数据科学和生物学等其他学科的强有力的合作和投入，是实现Dial-a-Moles目标的重要组成部分，在第二阶段，它在建立应对挑战所需的多学科社区方面取得了进展。它还开始推动合成化学的方式发生根本性变化，成为一门更以数据为中心的学科，拥抱数据革命以及过去10年来计算能力和技术的进步。目前的赠款申请寻求资金，将网络扩展3年，并明确计划在结束时以某种形式自给自足。尽管总体目标保持不变，但该网络第三阶段的计划将侧重于在六个关键主题中产生影响，包括改变进行合成的方式，特别强调数据的捕获和使用，开发开展和研究反应的新方法，重点是自动化，发明对挑战具有潜在变革性影响的新反应，以及在该领域建立英国的基础设施和概况。该网络将继续促进跨学科的流动，并将大力强调支持早期职业研究人员。该网络在工业参与方面尤其成功；该网络将通过综合学院和中小企业网络等倡议进一步发展。该网络将组织大量公开会议，旨在将不同学科聚集在一起，讨论具体主题，寻找机会，并建立新的合作伙伴关系，以寻求资金。它还将通过支持完善想法和联合体的会议、支持合作伙伴之间的访问以及资助小型概念验证项目，直接促进该领域的资金申请。它将提供重要领域的培训，并促进采用新技术(软件和自动化)，以帮助下一代研究人员掌握必要的技能。作为第三阶段的具体目标，该网络获得了三个“头条新闻”项目的资助--一个“拨号分子”大挑战研究所，以提供全国重点和关键的人员和设备；一个全国性的催化剂和配体集合；以及一个示范的“拨号分子”机器。

Designed molecules are the basis of much of modern life, for example as pharmaceuticals, agrochemicals, plastics, liquid crystals, electronic materials etc). The task of discovering new molecules with desired properties is constrained by the time it takes to make them leading to compromises. For example in 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 'Dial-a-Molecule' is to make the synthesis of any desired molecule as quick as ordering an existing chemical from your supplier. A linked aim is to make production of chemicals more efficient with lower energy usage and less waste. The Dial-a-Molecule Network was established as one of three 'Grand Challenges' for Physical Sciences by EPSRC in 2010 with the aim that "In 20-40 years, scientists will be able to deliver any desired molecule within a timeframe useful to the end-user, using safe, economically viable and sustainable processes." In its first phase it produced a roadmap (www.dial-a-molecule.com) to describe the advances needed to achieve the Grand Challenge. Strong collaborations with and input from other disciplines, such as mathematics, engineering, computer science, data science, and biology, is an essential component to realizing the aims of Dial-a-Molecule and in the second phase it progressed in building the multi-disciplinary community needed to tackle the challenge. It also started to promote a fundamental change in the way that synthetic chemistry is undertaken towards becoming a more data-centric discipline, embracing the data revolution and advances in computing power and technology that has occurred over the last 10 years. The current grant application seeks funding to extend the network for a 3 year period, with clear plans to be self-sustaining in some form at the end. Although the overall objectives remain unchanged, plans for Phase III of the network will focus on delivering impact in in six key themes covering changing way synthesis is carried out with a particular emphasis on data capture and use, developing new ways of carrying out and studying reactions with an emphasis on automation, inventing new reactions with a potentially transformative effect on the challenge, and establishing a UK infrastructure and profile in the area. The network will continue to promote inter-disciplinary mobility, and will put a strong emphasis on supporting Early Career Researchers. The network has been particularly successful in industrial engagement; this will be further developed through initiatives such as the Synthesis College and SME networks.The network will organize a large number of open meetings aimed at bringing together different disciplines to discuss specific topics, identify opportunities, and establish new collaborations to seek funding. It will also directly facilitate applications for funding in the area by supporting meetings to refine ideas and consortia, supporting visits between partners, and funding small proof of concept projects. It will provide training in important areas, and facilitate the introduction of new techniques (software and automation) to help equip the next generation of researchers with necessary skills. The Network has the funding of three 'headline' projects as specific aims in phase III - a 'Dial-a-Molecule' Grand Challenge Institute to provide a national focus and critical mass of people and equipment; a national collection of catalysts and ligands; and a demonstration 'Dial-a-molecule' machine.