Crystallographic fragment screening against SARS-CoV-2 nonstructural protein 1 using the F2X-Entry Screen and a newly developed fragment library

Lennartz, F.; Wollenhaupt, J.; Oelker, M.; Fröling, P.; Mueller, U.; Deckers, A.; Grathwol, C.; Bräse, S.; Jung, N.; Weiss, M.S.

doi:10.1107/S2059798325008563

Acta Crystallographica Section D
Acta Crystallographica
Section D STRUCTURAL BIOLOGY

IUCr IT WDC

home archive editors for authors for readers submit subscribe open access

view article

Figure 2
Design and properties of the KIT library. (a) Filtering of available compounds with standard medicinal chemistry filters. TPSA, topological polar surface area. PAINS, Pan-Assay Interference compounds. (b) Expert selection and clustering of the remaining compounds by MACCS fingerprint, resulting in the 96 compounds that constitute the KIT library. (c) Typical library parameters shown for the KIT library (green) and the F2X-Entry screen (blue). The size of the box plots indicates the 25th and 75th percentiles and whiskers mark the 1st and 99th percentiles. (d) Principal Moments of Inertia (PMI) scatterplot showing the three-dimensional shape distribution of compounds in the KIT library.

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

Volume 81| Part 11| November 2025| Pages 630-645

https://doi.org/10.1107/S2059798325008563

Open

access

Follow Acta Cryst. D

Search IUCr Journals		doi		Advanced search
Author		volume	page