Automated QSPR through competitive workflow
Automated QSPR through competitive workflow
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DOI：
10.1007/s10822-005-9029-8
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发表时间：
2005-11-01
影响因子：
3.5
通讯作者：
Leahy, DE
中科院分区：
文献类型：
--
作者：
Cartmell, J;Enoch, S;Leahy, DE
本文描述了一种新颖的软件架构——竞争性工作流，它将工作流实现为分布式、竞争性多代理系统。描述了竞争性工作流程架构的实现，该架构旨在对重要的计算机辅助分子设计工作流程进行建模，即发现总线。展示了使用在 Discovery Bus 上实施的自主 QSPR 建模工作流程的三个示例 ADME 数据集的 QSPR 建模结果，包括溶解度、人血浆蛋白结合和 P-糖蛋白底物。自主 QSPR 系统允许对描述符和模型空间进行详尽的探索、自动模型验证以及随着新数据和方法的出现而持续更新。通过模型集合来预测新颖结构的特性也是该系统的一个特点。
This paper describes a novel software architecture, Competitive Workflow, which implements workflow as a distributed and competitive multi-agent system. The implementation of a competitive workflow architecture designed to model important computer-aided molecular design workflows, the Discovery Bus, is described. QSPR modelling results for three example ADME datasets, for solubility, human plasma protein binding and P-glycoprotein substrates using an autonomous QSPR modelling workflow implemented on the Discovery Bus are presented. The autonomous QSPR system allows exhaustive exploration of descriptor and model space, automated model validation and continuous updating as new data and methods are made available. Prediction of properties of novel structures by an ensemble of models is also a feature of the system.