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首页> 外文会议>International Conference on Bioinformatics and Biomedicine Workshops >An integrated workflow for proteome-wide off-target identification and polypharmacology drug design
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An integrated workflow for proteome-wide off-target identification and polypharmacology drug design

机译：蛋白质全组偏离目标识别和多酚药物设计的综合工作流程

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Polypharmacology, which focuses on designing drugs to target multiple receptors, has emerged as a new paradigm in drug discovery. To rationally design multi-target drugs, it is fundamental to understand protein-ligand interactions on a proteome scale. We have developed a Proteome-wide Off-target Pipeline POP that integrates ligand binding site analysis, protein-ligand docking, the statistic analysis of docking scores, and electrostatics potential calculation. The utility of POP is demonstrated by a case study, in which the molecular mechanism of anti-cancer effect of Nelfinavir is hypothesized. By combining structural proteome-wide off-target identification and systems biology, it is possible for us to correlate drug perturbations with clinical outcomes.
机译：重点关注设计药物以靶向多种受体的多酚武装科，已成为药物发现中的新范式。为了理性地设计多目标药物，涉及蛋白质组规模的蛋白质配体相互作用是基础的。我们开发了一种蛋白质覆盖的偏离目标管道流体，其整合配体结合点分析，蛋白质配体对接，对接分数的统计分析以及静电潜在计算。通过案例研究证明了POP的实用性，其中Nelfinavir的抗癌作用的分子机制是假设的。通过组合结构蛋白质全组偏移和系统生物学，我们可以将药物扰动与临床结果相关联。

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