Benchmarking refined and unrefined AlphaFold2 structures for hit discovery
The recently developed AlphaFold2 (AF2) algorithm predicts proteins' 3D structures from
amino acid sequences. The open AlphaFold protein structure database covers the complete
human proteome. Using an industry-leading molecular docking method (Glide), we
investigated the virtual screening performance of 37 common drug targets, each with an AF2
structure and known holo and apo structures from the DUD-E data set. In a subset of 27
targets where the AF2 structures are suitable for refinement, the AF2 structures show …
amino acid sequences. The open AlphaFold protein structure database covers the complete
human proteome. Using an industry-leading molecular docking method (Glide), we
investigated the virtual screening performance of 37 common drug targets, each with an AF2
structure and known holo and apo structures from the DUD-E data set. In a subset of 27
targets where the AF2 structures are suitable for refinement, the AF2 structures show …
[引用][C] Benchmarking Refined and Unrefined AlphaFold2 Structures for Hit Discovery. ChemRxiv, 2022
Y Zhang, M Vass, D Shi, E Abualrous, J Chambers… - This content is a preprint and has …
以上显示的是最相近的搜索结果。 查看全部搜索结果