6vlu

Factor XIa in complex with compound 7

spinqualitylabelsall models 6vlu, resolution 1.60Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 1.6Å Ligands: CIT, R2Y Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed Two orthogonal approaches for hit identification in drug discovery are large-scale in vitro and in silico screening. In recent years, due to the emergence of new targets and a rapid increase in the size of the readily synthesizable chemical space, there is a growing emphasis on the integration of the two techniques to improve the hit finding efficiency. Here, we highlight three examples of drug discovery projects at Merck & Co., Inc., Kenilworth, NJ, USA in which different virtual screening (VS) techniques, each specifically tailored to leverage knowledge available for the target, were utilized to augment the selection of high-quality chemical matter for in vitro assays and to enhance the diversity and tractability of hits. Central to success is a fully integrated workflow combining in silico and experimental expertise at every stage of the hit identification process. We advocate that workflows encompassing VS as part of an integrated hit finding plan should be widely adopted to accelerate hit identification and foster cross-functional collaborations in modern drug discovery. Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery.,Yan XC, Sanders JM, Gao YD, Tudor M, Haidle AM, Klein DJ, Converso A, Lesburg CA, Zang Y, Wood HB J Chem Inf Model. 2020 May 1. doi: 10.1021/acs.jcim.0c00113. PMID:32309939 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Factor XIa 3D structures

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