CHEMIFY: A System to Produce Universal Digital Chemical Synthesis

本提案的目的是为分子合成建立一个标准的数字代码。就像Spotify允许以mp3（或类似的）数字格式分发音乐一样，合成化学代码的开发将允许用户共享他们的代码，这是数字化“Chemify”过程的结果。代码将在我们的实验室（GU）以及我们在美国（MB），加拿大（AAG），德国（PS）和波兰（BG）的国际合作者中手工和基本机器人系统上进行演示，这些合作者是模块化有机支架合成（MB），计算化学和实验设计统计（AAG），机器人碳水化合物合成（PS）以及化学合成网络和规则（BG）方面的专家。从长远来看，自动合成分子的能力将降低制造成本，使化学空间的自动和公正的探索成为可能，并提供数字代码。如果化学家要开发确保可重复性的系统，以及探索新反应和统计驱动的实验设计以未知分子为目标的能力，就需要这样的代码。最近，我们迈出了关键的一步，将多步合成编码成数字蓝图，但从代码到分子的愿景代表着一个巨大的问题。在本提案中，我们将致力于开发合成化学的化学本体，这将导致化学合成编程语言的第一个版本。然后，我们将演示代码可用于合成重要分子，已经由我们机器人合成，以及我们在美国，德国，加拿大和波兰的合作者在相同的通用“化学计算机”合成机器人上的例子。

The aim of this proposal is to establish a standard digital code for the synthesis of molecules. Like Spotify, which allows the distribution of music in an mp3 (or similar) digital format, the development of a chemical code for synthesis will allow users to share their code as a result of the digitisation 'Chemify' process. The code will be demonstrated both manually and on basic robotic systems available in our laboratory (GU) and with our international collaborators based in the USA (MB), Canada (AAG), Germany (PS), and Poland (BG) who are experts in modular organic scaffold synthesis (MB), computational chemistry and statistics for experimental design (AAG), robotic carbohydrate synthesis (PS), and networks and rules of chemical synthesis (BG). In the long term, the ability to automate the synthesis of molecules will lower the cost of manufacture by enabling the automatic and unbiased exploration of chemical space giving a digital code. Such codes are needed if chemists are to develop systems that ensure reproducibility, and the ability to explore new reactions and statistics driven design of experiments to target unknown molecules. Recently we took a key step to encoding a multi-step synthesis into a digital blueprint,1 but the vision to go from code to molecules represents a gigantic problem. In this proposal, we will aim to develop a chemical ontology for synthetic chemistry that will lead to the first version of a programming language for chemical synthesis. We will then demonstrate the code can be used to synthesise important molecules, already robotically synthesised by us, and examples from our collaborators in the USA, Germany, Canada and Poland on the same universal 'chemputer' synthesise robot.