Docking to PTR1 and DHFR targets and off-targets

Rigid-body docking studies and induced-fit docking studies of pteridine-based compounds to the target proteins TbPTR1, TbDHFR, LmPTR1, LmDHFR and the off-target hDHFR. For both PTR1 variants and human DHFR, conserved structural water sets were considered. Preparations of compound libraries and docking receptors are also covered.

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Created: 19th Aug 2020 at 14:30

Last updated: 30th Sep 2020 at 12:03

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