. Author manuscript; available in PMC: 2021 Jul 12.

Published in final edited form as: Mol Cancer Ther. 2020 Nov 17;20(1):50–63. doi: 10.1158/1535-7163.MCT-20-0480

Table 1. Computational docking of sertraline to SHMT1 and SHMT2.

Docking scores for sertraline into the active pocket of SHMT1 and SHMT2. The already identified dual SHMT1/2 inhibitor SHIN1, based on a pyrazolopyran scaffold, was used as reference structure.

Interaction	Docking score
SHMT1_sertraline1^a	61.49
SHMT1_sertraline2^a	59.68
SHMT1_SHIN1	66.65
SHMT2_sertraline	51.34
SHMT2_SHIN1	65.39

1 and 2 refer to the two conformations in which sertraline can bind to SHMT1.