SARS-CoV-2 recently jumped species and rapidly spread via human-to-human transmission to cause a global outbreak of COVID-19. The lack of effective vaccine combined with the severity of the disease necessitates attempts to develop small molecule drugs to combat the virus. COVID19_GIST_HSA is a freely available online repository to provide solvation thermodynamic maps of COVID-19-related protein small molecule drug targets. Grid inhomogeneous solvation theory maps were generated using AmberTools cpptraj-GIST, 3D reference interaction site model maps were created with AmberTools rism3d.snglpnt and hydration site analysis maps were created using SSTMap code. The resultant data can be applied to drug design efforts: scoring solvent displacement for docking, rational lead modification, prioritization of ligand- and protein- based pharmacophore elements, and creation of water-based pharmacophores. Herein, we demonstrate the use of the solvation thermodynamic mapping data. It is hoped that this freely provided data will aid in small molecule drug discovery efforts to defeat SARS-CoV-2.

SARS-CoV-2 最近跨越了物种并通过人与人之间的传播迅速传播，导致了 COVID-19 的全球爆发。由于缺乏有效的疫苗，加上该疾病的严重性，需要尝试开发小分子药物来对抗该病毒。COVID19_GIST_HSA 是一个免费提供的在线存储库，用于提供 COVID-19 相关蛋白质小分子药物靶标的溶剂化热力学图。使用 AmberTools cpptraj-GIST 生成网格非均匀溶剂化理论图，使用 AmberTools rism3d.snglpnt 创建 3D 参考交互位点模型图，并使用 SSTMap 代码创建水合位点分析图。所得数据可应用于药物设计工作：对对接溶剂置换进行评分、合理的先导修饰、基于配体和蛋白质的药效团元素的优先级排序以及基于水的药效团的创建。在这里，我们演示了溶剂化热力学图数据的使用。希望这些免费提供的数据将有助于小分子药物的发现工作，以击败 SARS-CoV-2。