Molecular docking and virtual screening experiments require large computational and data resources and high-level user interfaces in the form of science gateways. While science gateways supporting such experiments are relatively common, there is a clearly identified need to design and implement more complex environments for further analysis of docking results. This paper describes a generic framework and a related methodology that supports the efficient development of such environments. The framework is modular enabling the reuse of already existing components. The methodology, which proposes three techniques that the development team can use, is agile and encourages active participation of end-users. Based on the framework and methodology, two prototype implementations of science-gateway-based docking environments are presented and evaluated. The first system recommends a receptor-ligand pair for the next docking experiment, and the second filters docking results based on ligand properties.

分子对接和虚拟筛选实验需要大量的计算和数据资源以及科学网关形式的高级用户界面。虽然支持此类实验的科学门户网站相对普遍，但显然需要设计和实现更复杂的环境以进一步分析对接结果。本文介绍了支持此类环境的有效开发的通用框架和相关方法。该框架是模块化的，可以重用现有组件。该方法提出了开发团队可以使用的三种技术，该方法是敏捷的，并鼓励最终用户积极参与。基于该框架和方法，提出并评估了两个基于科学网关的对接环境的原型实现。