A prototype of a new type of software application that uses cutting edge IT & science to enable the rational structure-based design of new compounds for pharmaceutical R&D

近年来，药物感兴趣的蛋白质靶点的晶体学信息的可用性急剧增加，即使是那些靶点，如跨膜受体和离子通道，直到最近才被认为是极难结晶的。近年来，通过基于云的基础设施进行高性能计算的可用性和每次计算的成本也得到了显著提高。这使得更多的药物研究人员可以将复杂的药物设计方法和算法应用于靶标-配体相互作用的研究。Cresset有一套现有的产品，旨在帮助计算和医学炼金术士设计分子，计算分子的3D特性及其与目标蛋白质的相互作用。人们一直渴望新的工具和科学的方法来促进设计过程。由于新方法通常是高度计算密集型的，因此这些方法理想地通过云计算呈现给研究人员。我们在这一领域进行了市场调研，并收到了非常积极的反馈，我们的概念是一个新的软件应用程序，将云资源与传统的交互式GUI集成在一起，用于基于结构的设计。市场反馈还表明，在未来几年内，作为一种提供快速获取新科学的手段，基于云的平台将变得越来越有价值。我们的研究表明，将这种新颖的结构与尖端科学相结合的应用将为新分子设计的速度和对药物感兴趣的蛋白质靶点的可用晶体学信息的利用提供范式转变。

The availability of crystallographic information for protein targets of pharmaceutical interesthas dramatically increased in the recent years, even for those targets, such as trans-membranereceptors and ion channels, which until recently were considered extremely hard to crystallise.The availability and cost per calculation of high-performing computing through cloud-basedinfrastructure has also dramatically improved in the recent years. This has made theapplication of complex drug design methods and algorithms to the study of target-ligandinteractions accessible to many more pharmaceutical researchers.Cresset have an existing set of products aimed at helping both computational and medicinalchemists with the design of molecules, calculating the 3D properties of molecules and theirinteractions with target proteins. There is a constant desire for new tools and scientificmethods to facilitate the design process. As new methods are often highly compute intensive,these are ideally presented to researchers through cloud computing.We have carried out market research in this area and have received very positive feedback onour concept for a new software application that integrates cloud resources with a traditionalinteractive GUI for structure-based design. The market feedback also indicates that a cloudbasedplatform will become increasingly valuable over the next few years as a means ofproviding rapid access to novel science.Our research indicates that an application that combines this novel architecture with cuttingedge science will provide a paradigm shift in the speed of new molecule design and in theexploitation of available crystallographic information on protein targets of pharmaceuticalinterest.