School of Pharmacy & Pharmaceutical Sciences, Cardiff University, Cardiff, CF10 3NB, UK.
Future Med Chem. 2012 Jun;4(10):1219-28. doi: 10.4155/fmc.12.60.
Drug design is a creative process that combines different scientific expertise. With the development of increasingly powerful computers, disciplines such as molecular modeling and, in particular, drug design, are becoming an important component of drug discovery. However, modern software often limits the user interaction with the computer calculation, reducing the potential for researchers to use their knowledge in the design process. For this reason, interactive methodologies have been investigated in recent years. In particular, haptic-driven simulators offer the possibility for users to drive and control the modeling simulations, efficiently combining human knowledge and computational power. In this article, we will discuss the state-of-the-art and future perspectives of such methodologies.
药物设计是一个结合了不同科学专业知识的创造性过程。随着日益强大的计算机的发展，分子建模等学科，特别是药物设计，正在成为药物发现的一个重要组成部分。然而，现代软件通常限制了用户与计算机计算的交互，降低了研究人员在设计过程中运用其知识的潜力。出于这个原因，近年来人们研究了交互式方法。特别是，力反馈驱动的模拟器为用户提供了驱动和控制建模模拟的可能性，有效地结合了人类知识和计算能力。在本文中，我们将讨论这些方法的最新技术和未来展望。
