PMC

Overview of the different steps leading to the creation of the SwissBioisostere database.

Information on counts of unique replacements stratified by the type of cut that has been performed.

Overview about the fragment replacement proposal process. The user enters a chemical substructure in sketcher 1 (1). The query results in an overview page showing all replacements that have been performed for this particular substructure: (2) ΔlogP, ΔtPSA overview that can be used to select subsets, (3) results table, (4) image of performed replacement, which links to a detailed overview page, (5) bioactivity difference distribution, three class classification, (6) sorts columns, (7) data export.

Retrieval of details for a particular molecular replacement. The user enters the replacement as chemical substructures in sketcher 1 and 2 (1), or follows a link from the result page presented in . The query results in a detailed overview page that presents the underlying data for this particular replacement: (2) general statistics, (3) bioactivity difference distribution plot, (4) bioactivity difference distributions by attachment point context, (5) filter for assay and compound properties, (6) results table, (7) sorts columns, (8) column filter for assays, targets, target classes, (9) detail view for particular data record and (10) data export.