Published November 16, 2018 | Version v1
Dataset Open

Hit Expansion using Substructure Search, Virtual Screening & Free Energy Perturbation

Creators

  • 1. University of Toronto, Structural Genomics Consortium

Description

Identification of commercially available chemical analogs of primary hits previously crystallized in complex with the zinc finger ubiquitin binding domain (Zf-UBD) of USP5 and prioritization of chemical analogues by free energy perturbation (FEP). 

Notes

Funding Acknowledgment: The SGC is a registered charity (number 1097737) that receives funds from AbbVie, Bayer Pharma AG, Boehringer Ingelheim, Canada Foundation for Innovation, Eshelman Institute for Innovation, Genome Canada through Ontario Genomics Institute [OGI-055], Innovative Medicines Initiative (EU/EFPIA) [ULTRA-DD grant no. 115766], Janssen, Merck KGaA, Darmstadt, Germany, MSD, Novartis Pharma AG, Ontario Ministry of Research, Innovation and Science (MRIS), Pfizer, São Paulo Research Foundation-FAPESP, Takeda, and Wellcome.

Files

20181116_hitexpansion.pdf

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