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，药物利益的蛋白质靶点的晶体学信息的可用性急剧增加，甚至包括那些直到最近还被认为极难结晶的靶点，如跨膜受体和离子通道。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有了显著提高。这使得复杂的药物设计方法和算法应用于靶向配体相互作用的研究，为更多的制药研究人员所接受。Cresset现有的一系列产品旨在帮助计算和医学家设计分子，计算分子的3D特性及其与靶蛋白的相互作用。有一个新的工具和科学的方法，以促进设计过程中不断的愿望。由于新方法通常是高度计算密集型的，因此通过云计算将这些方法理想地呈现给研究人员。我们已经在这一领域进行了市场研究，并收到了对我们的新软件应用概念的非常积极的反馈，该应用将云资源与传统的交互式GUI相结合，用于基于结构的设计。市场反馈还表明，在未来几年，基于云的平台作为快速获取新科学的手段将变得越来越有价值。我们的研究表明，将这种新架构与尖端科学相结合的应用将在新分子设计的速度和利用具有药物意义的蛋白质靶点的可用晶体学信息方面提供范式转变。

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.