Computational tools for organic synthesis

该项目旨在开发新的计算机建模技术，以快速识别目标分子的有效合成路线。在多步合成中，各个步骤的势垒高度、反应能和产物选择性是决定其总体效率的关键因素，传统上是由经验决定的。通过计算机模拟预测这些属性的创新工具是该项目的预期成果。预计这些工具能够更有效地获取目标分子，减少实验室资源的支出，减少对环境的影响，从而促进敏捷和可持续的化学工业。

This project aims to develop new computer modelling techniques with the ability to rapidly identify efficient synthetic routes to target molecules. The barrier heights, reaction energies, and product selectivities of the individual steps in a multi-step synthesis are key factors determining its overall efficiency, and are traditionally determined empirically. Innovative tools for predicting these properties through computer simulations are the expected outcomes of this project. These tools are anticipated to enable target molecules to be accessed more efficiently, with less expenditure of laboratory resources and a lower environmental impact, thereby contributing to an agile and sustainable chemical industry.