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GOMoDo:一个 GPCRs 在线建模和对接网络服务器。

GOMoDo: A GPCRs online modeling and docking webserver.

机构信息

Department of Biotechnology, University of Verona, Ca' Vignal 1, Verona, Italy.

出版信息

PLoS One. 2013 Sep 6;8(9):e74092. doi: 10.1371/journal.pone.0074092. eCollection 2013.

Abstract

G-protein coupled receptors (GPCRs) are a superfamily of cell signaling membrane proteins that include >750 members in the human genome alone. They are the largest family of drug targets. The vast diversity and relevance of GPCRs contrasts with the paucity of structures available: only 21 unique GPCR structures have been experimentally determined as of the beginning of 2013. User-friendly modeling and small molecule docking tools are thus in great demand. While both GPCR structural predictions and docking servers exist separately, with GOMoDo (GPCR Online Modeling and Docking), we provide a web server to seamlessly model GPCR structures and dock ligands to the models in a single consistent pipeline. GOMoDo can automatically perform template choice, homology modeling and either blind or information-driven docking by combining together proven, state of the art bioinformatic tools. The web server gives the user the possibility of guiding the whole procedure. The GOMoDo server is freely accessible at http://molsim.sci.univr.it/gomodo.

摘要

G 蛋白偶联受体 (GPCRs) 是细胞信号转导的膜蛋白超家族,仅人类基因组就有超过 750 个成员。它们是最大的药物靶点家族。GPCR 的巨大多样性和相关性与可用结构的稀缺性形成鲜明对比:截至 2013 年初,仅实验确定了 21 种独特的 GPCR 结构。因此,用户友好的建模和小分子对接工具需求量很大。虽然 GPCR 结构预测和对接服务器是分开存在的,但通过 GOMoDo(GPCR 在线建模和对接),我们提供了一个 Web 服务器,可以在单个一致的管道中无缝地对 GPCR 结构进行建模,并将配体对接至模型。GOMoDo 可以通过将经过验证的最先进的生物信息学工具结合在一起,自动执行模板选择、同源建模以及盲目或信息驱动的对接。该 Web 服务器为用户提供了指导整个过程的可能性。GOMoDo 服务器可在 http://molsim.sci.univr.it/gomodo 上免费访问。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a15f/3772745/6b784fb54aa6/pone.0074092.g001.jpg

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