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. Author manuscript; available in PMC: 2026 Apr 15.
Published in final edited form as: J Comput Chem. 2026 Jan 15;47(2):e70312. doi: 10.1002/jcc.70312

Figure 2.

Figure 2.

Iso-library construction involves three stages: (a) alignment, (b) collection, and (c) ranking. In step (a) candidate fragments for inclusion (termed TAILs) are aligned to the parent fragment (termed HEAD) and stored in an iso-table (up to 100 entries) but the entries are not rank ordered. Step (b) collects all iso-tables into a collection. The number of iso-tables is dependent on the number of HEAD fragments employed for the alignment step. Step (c) uses different rank-ordering functions to rank-order TAILs, relative to the relevant HEAD, to yield the final iso-library.