FRAGSITE: A Fragment-Based Approach for Virtual Ligand Screening
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.0c01160
Abstract: To reduce time and cost, virtual ligand screening (VLS) often precedes experimental ligand screening in modern drug discovery. Traditionally, high-resolution structure-based docking approaches rely on experimental structures, while ligand-based approaches need known binders to the… read more here.
Keywords: protein; virtual ligand; approach; fragment ... See more keywords
FINDSITEcomb2.0: A New Approach for Virtual Ligand Screening of Proteins and Virtual Target Screening of Biomolecules
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.8b00309
Abstract: Computational approaches for predicting protein-ligand interactions can facilitate drug lead discovery and drug target determination. We have previously developed a threading/structural-based approach, FINDSITEcomb, for the virtual ligand screening of proteins that has been extensively experimentally… read more here.
Keywords: virtual ligand; screening proteins; target; approach ... See more keywords