MolHyb: A Web Server for Structure-Based Drug Design by Molecular Hybridization,Journal of Chemical Information and Modeling

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MolHyb: A Web Server for Structure-Based Drug Design by Molecular Hybridization
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2022-06-13 , DOI: 10.1021/acs.jcim.2c00443
Hao Wang _{1,

2} , Xiaolin Pan _{1,

2} , Yueqing Zhang _{1,

2} , Xingyu Wang ₂ , Xudong Xiao _{1,

2} , Changge Ji _{1,

2}

Affiliation

Molecular hybridization is a widely used ligand design method in drug discovery. In this study, we present MolHyb, a web server for structure-based ligand design by molecular hybridization. The input of MolHyb is a protein file and a seed compound file. MolHyb tries to generate novel ligands through hybridizing the seed compound with helper compounds that bind to the same protein target or similar proteins. To facilitate the job of getting helper compounds, we compiled a modeled protein–ligand structure database as an extension to crystal structures in the PDB database by placing the bioactive compounds in ChEMBL into their corresponding 3D protein binding pocket properly. MolHyb works by searching for helper compounds from the protein–ligand structure database and migrating chemical moieties from helper compounds to the seed compound efficiently. Hybridization is performed at both cyclic and acyclic bonds. The users can also input their own helper compounds to MolHyb. We hope that MolHyb will be a useful tool for rational drug design. MolHyb is freely available at http://molhyb.xundrug.cn/.

中文翻译：

MolHyb：通过分子杂交进行基于结构的药物设计的 Web 服务器

分子杂交是药物发现中广泛使用的配体设计方法。在这项研究中，我们介绍了 MolHyb，这是一个通过分子杂交进行基于结构的配体设计的网络服务器。MolHyb 的输入是一个蛋白质文件和一个种子化合物文件。MolHyb 试图通过将种子化合物与与相同蛋白质靶标或相似蛋白质结合的辅助化合物杂交来产生新的配体。为了促进获得辅助化合物的工作，我们通过将 ChEMBL 中的生物活性化合物正确放入其相应的 3D 蛋白质结合口袋中，编译了一个建模的蛋白质-配体结构数据库作为 PDB 数据库中晶体结构的扩展。MolHyb 的工作原理是从蛋白质-配体结构数据库中搜索辅助化合物，并将化学部分从辅助化合物有效迁移到种子化合物。在环状和非环状键上都进行杂交。用户还可以将自己的辅助化合物输入到 MolHyb。我们希望 MolHyb 将成为合理药物设计的有用工具。MolHyb 可在 http://molhyb.xundrug.cn/ 免费获得。

更新日期：2022-06-13

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