数据链接：
官方服务：
资源简介：
Pickle dictionary and LSH forest of ChEMBL, the Human Metabolome, and SwissProt necessary to run the MAP Similarity Search locally.
应用场景：
创建时间：
2020-03-13
相关数据集
MUV_832
## Dataset Details ### Dataset Description Activity in the MUV_832 assay - **Curated by:** - **License:** CC BY 4.0 ### Dataset Sources - [corresponding publication](https://academic.oup.com/na
魔搭社区2025-09-16 更新420
Top ranking ligands of synthetic compounds from Life Chemicals library after virtual screening against TRR1 using GOLD docking program software.
Top ranking ligands of synthetic compounds from Life Chemicals library after virtual screening against TRR1 using GOLD docking program software.
NIAID Data Ecosystem70
ROSHAMBO2: Accelerating Molecular Alignment for Large Chemical Libraries with GPU Optimization and Algorithmic Advances
Molecular alignment and 3D similarity are crucial tasks in computational drug discovery, enabling applications such as virtual screening and pharmacophore modeling. ROSHAMBO, an open-source package fo
Figshare2025-09-24 更新30
Identification of potential inhibitors against pathogenic missense mutations of PMM2 using a structure-based virtual screening approach
The autosomal recessive phosphomannomutase 2-congenital disorder of glycosylation (PMM2-CDG) is characterized by defective functioning of the PMM2 enzyme, which is necessary for the conversion of mann
DataCite Commons2021-01-04 更新100
Ranks for the in silico and in vitro screening hits when the HTS library is docked against AaIspE without prior filtering for physico-chemical properties or pharmacophore constraints.
For chemical structures see Figure 7 and Figure 9.1using the total score of docking for ranking.2using the score divided by the number of heavy atoms of the molecule for ranking.3setup 1: His25 proton
Figshare2015-12-02 更新40
