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远程控制自适应药物化学实验室:一种创新方法,可实现 21 世纪的药物发现。

A remote-controlled adaptive medchem lab: an innovative approach to enable drug discovery in the 21st Century.

机构信息

Discovery Chemistry & Research Technologies, Eli Lilly and Co, Lilly Corporate Center, Indianapolis, IN 46158, USA.

出版信息

Drug Discov Today. 2013 Sep;18(17-18):795-802. doi: 10.1016/j.drudis.2013.03.001. Epub 2013 Mar 21.

DOI:10.1016/j.drudis.2013.03.001
PMID:23523957
Abstract

This article describes our experiences in creating a fully integrated, globally accessible, automated chemical synthesis laboratory. The goal of the project was to establish a fully integrated automated synthesis solution that was initially focused on minimizing the burden of repetitive, routine, rules-based operations that characterize more established chemistry workflows. The architecture was crafted to allow for the expansion of synthetic capabilities while also providing for a flexible interface that permits the synthesis objective to be introduced and manipulated as needed under the judicious direction of a remote user in real-time. This innovative central synthesis suite is herein described along with some case studies to illustrate the impact such a system is having in expanding drug discovery capabilities.

摘要

本文介绍了我们创建一个完全集成、全球可访问、自动化的化学合成实验室的经验。该项目的目标是建立一个完全集成的自动化合成解决方案,最初专注于最大限度地减少重复性、常规性、基于规则的操作负担,这些操作是更成熟的化学工作流程的特征。该架构的设计允许扩展合成能力,同时提供一个灵活的接口,允许在远程用户的明智指导下实时按需引入和操作合成目标。本文介绍了这个创新的中央合成套件,并提供了一些案例研究来说明这样的系统在扩展药物发现能力方面所产生的影响。

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Drug Discov Today. 2013 Sep;18(17-18):795-802. doi: 10.1016/j.drudis.2013.03.001. Epub 2013 Mar 21.
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Scientific workflows as productivity tools for drug discovery.作为药物发现生产力工具的科学工作流程。
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Case study: technology initiative led to advanced lead optimization screening processes at Bristol-Myers Squibb, 2004-2009.案例研究:2004-2009 年,百时美施贵宝公司的技术举措推动了先进的先导化合物优化筛选流程。
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Competitive Workflow: novel software architecture for automating drug design.竞争式工作流程:用于自动化药物设计的新型软件架构。
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