Validating targets antiparasitic chemotherapy
In every case, the previously described (3) three-step docking procedure was used involving (i) library preorientation, followed by (ii) rigid docking and (iii) flexible scoring.Spheres were chosen by superimposing phthalimide on the purine or pseudopurine atom positions derived from the respective crystal structures as reported previously (3).M.), using a Tanimoto similarity metric and Daylight's hashed connectivity fingerprints.Sybyl's CONCORD module was used to build the virtual reagent library.
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Virtual phthalimide libraries were prepared as described in Materials and Methods.
The virtual library was prepared within Sybyl using in-house SPL scripts, and Gasteiger-Marsili charges were computed.
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