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. 2020 May 5;60(6):2858–2875. doi: 10.1021/acs.jcim.0c00161

Table 5. Examples of CSMs for Which Their Targets Were Successfully Identified by One at Least One Score While Others Failed.

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a

Queries marked with a “∗” are macrocyclic compounds.

b

F11, coagulation factor XI; BACE1, beta-secretase 1; REN, renin; AGTR1, angiotensin II type 1a (AT-1a) receptor; PGES, prostaglandin E synthase; CETP, cholesteryl ester transfer protein; MOR, mu opioid receptor.

c

ChEMBL IDs reported are those that obtained the highest/lowest rank for the target of interest of the individual CSM queries, according to the scoring function indicated in the respective table cells. Alignments shown are those that obtained the highest rank for a CSM query. In cases where multiple alignments obtained identical scores (and ranks), only one alignment is shown.