Receptor cavity-based screening reveals potential allosteric modulators of gonadotropin receptors in carp (Cyprinus carpio)

The datasets include input files used for docking including the receptor models, docking grids and and ligand databases consisting of prepared ligand used in screening of potential allosteric modulators for carp FSHR and LHR. the original dataset were sourced from The compound libraries from https://enamine.net/compound-libraries and are free to access, downloaded and used as per the mentioned sites terms and conditions. The ligand Database given here are constructed and processed using the Phase module (Phase, Schrödinger, LLC, New York, NY, 2021.). The dataset also includes .pdb files of the docked ligands.本数据集包含用于分子对接的输入文件，涵盖受体模型、对接网格，以及用于筛选鲤鱼促卵泡激素受体（FSHR）和黄体生成素受体（LHR）潜在变构调节剂的配体数据库，数据库内配体均为经预处理的样本。本原始数据集源自https://enamine.net/compound-libraries提供的化合物库，可按照对应站点的条款与条件免费获取、下载并使用。本次提供的配体数据库通过Phase模块（Phase, Schrödinger, LLC, New York, NY, 2021.）构建并处理。本数据集还包含已完成对接的配体的.pdb格式文件。