Cloud-based methods to predict the druggability of protein-protein interactions: applications to cancer and antimicrobial resistance.

计算机模拟使我们能够预测生物分子如何相互作用(粘在一起)，以及这些相互作用如果出错，可能会导致疾病。如果了解了这一点，那么就有可能设计出防止蛋白质分子之间这种不必要的相互作用的新药，从而治疗这种疾病。这种方法在癌症治疗和新抗生素等领域具有巨大的潜力。问题是，这类研究所需的计算机模拟是巨大的--它们通常需要访问世界上最大的超级计算机。然而，新的研究表明，通过将工作分散到大量可能分布在世界各地的小型计算机上，可以完成相同类型的模拟研究。这种计算机设施--“云”--在从商业到社交媒体的各个领域都已经非常重要，但这个想法还没有真正对计算医学产生影响。我们的目标是帮助实现这一目标。在多年开发计算机软件以帮助生物科学家和化学家轻松地使用超级计算机进行研究的经验的基础上，我们将开发一个用于“基于云的计算化学”的工具包。这将使世界各地更多的研究人员有可能进行同样类型的尖端医学研究，而在此之前，只有那些能够访问超级计算机的群体才能进行这种研究。我们将通过用它来研究两种特殊的疾病--癌症和抗生素耐药性，来测试这个新设备的威力。在这两种情况下，我们都将建立在我们的工业合作伙伴UCB Celltech制药公司的研究经验和兴趣的基础上。这确保了，如果我们得到一些有希望的结果，理论预测可以很快在实验室中得到验证，如果它们成立，就可以推进针对这些关键健康问题的新药的开发。

Computational simulations allow us to make predictions about how biological molecules interact with (stick to) each other, and how these interactions, if they go wrong, can lead to disease. If this is understood then there is the potential to design new drugs that prevent this unwanted interaction between the protein molecules, and so treat the disease. This approach has great potential in areas as diverse as cancer therapy and new antibiotics. The problem is that the computer simulations needed for this type of study are enormous - typically they require access to the world's largest supercomputers. However, new research has shown how the same type of simulation study can be accomplished by spreading the work over very large numbers of smaller computers which may be spread all around the world. Such computer facilities - "the cloud" - are already incredibly important in fields ranging from business to social media, but the idea hasn't yet really made an impact in computational medical science. Our aim is to help this happen.Building on years of previous experience developing computer software to help biological scientists and chemists easily use supercomputers for their research, we will develop a toolkit for "cloud-based computational chemistry". This will make it possible for far more researchers, all round the world, to do the same sort of cutting-edge medical research that until now was only possible for those groups who could access a supercomputer. We will test the power of this new facility by using it to study two particular diseases - cancer and antibiotic resistance. In both cases we will build on the research experience and interests of our industrial partner, the pharmaceutical company UCB Celltech. This ensures that, should we get some promising results, the theoretical predictions can quickly be tested in the lab, and if they hold up, taken forward into the development of new drugs for these key health problems.