SCARdock: A Web Server and Manually Curated Resource for Discovering Covalent Ligands.
SCARdock: A Web Server and Manually Curated Resource for Discovering Covalent Ligands.
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DOI：
10.1021/acsomega.2c08147
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发表时间：
2023-03-21
期刊：
影响因子：
4.1
通讯作者：
Liu, Sen
中科院分区：
文献类型：
--
作者：
Song, Qi;Zeng, Lingyu;Zheng, Qiang;Liu, Sen
背景资料：由于担心脱靶副作用，共价药物在历史上一直被有意丢弃，但在过去的十年中，共价药物的发现迅速复苏。与非共价配体相比，共价配体可能具有更好的生化效率、更低的患者负担、更少的给药频率、更少的耐药性和改善的靶特异性。结果：以前，我们提出了空间冲突缓解受体（SCAR）的策略，用于筛选和改造共价抑制剂。为了帮助发现共价配体靶向蛋白质靶点，我们开发了一个Web服务器，致力于向普通用户提供SCARDock协议。沿着这台服务器，我们提供了三个高质量的数据集，用于发现共价配体：一个手动管理的数据集，包含954个共价配体和蛋白质的高质量复杂结构，一个手动管理的数据集，包含68个实验确认的共价弹头，靶向11个不同的残基，以及一个预过滤、分类和即用型的数据集，包含690个，018项含有这些经过实验验证的弹头的采购虚拟化合物。结论：SCARDock服务器和附带的数据集将对共价配体的发现具有重要价值，可在或免费获得。
Background: Covalent drugs have been intentionally discarded historically due to the concern of off-target side effects, but the past decade has seen a fast resurgence of the discovery of covalent drugs. Compared to noncovalent ligands, covalent ligands might have better biochemical efficiency, lower patient burden, less dosing frequency, less drug resistance, and improved target specificity. Results: Previously, we proposed the steric-clashes alleviating receptor (SCAR) strategy for screening and repurposing covalent inhibitors. To help the discovery of covalent ligands targeting protein targets, we have developed a web server dedicated to providing the SCARdock protocol to general users. Along with this server, we presented three high-quality data sets for the discovery of covalent ligands: a manually curated data set containing 954 high-quality complex structures of covalent ligands and proteins, a manually curated data set of 68 experimentally confirmed covalent warheads targeting 11 different residues, and a prefiltered, classified, and ready-to-use data set of 690,018 entries of purchasable virtual compounds containing these experimentally verified warheads. Conclusions: The SCARdock server and the accompanied data sets would be of great value to the discovery of covalent ligands and are available freely at or .
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影响因子：
4.1
作者：
Sutanto F;Konstantinidou M;Dömling A
通讯作者：
Dömling A
影响因子：
4.6
作者：
Lee MK;Lee KH;Yoo SH;Park CY
通讯作者：
Park CY
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影响因子：
5.8
作者：
Liu, Sen;Wang, Yuping;Wei, Shiwei
通讯作者：
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影响因子：
5.6
作者：
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通讯作者：
Schmidt, Boris
影响因子：
3
作者：
Morris, Garrett M.;Huey, Ruth;Lindstrom, William;Sanner, Michel F.;Belew, Richard K.;Goodsell, David S.;Olson, Arthur J.
通讯作者：
Olson, Arthur J.