title: Design of targeted libraries against the human Chk1 kinase using PGVL Hub.
abstract: PGVL Hub is a Pfizer internal desktop tool for chemical library and singleton design. In this chapter, we give a short introduction to PGVL Hub, the core workflow it supports, and the rich design capabilities it provides. By re-creating two legacy targeted libraries against the human checkpoint kinase 1 (Chk1) as a showcase, we illustrate how PGVL Hub could be used to help library designers carry out the steps in library design and realize design objectives such as SAR expansion and improvement in both kinase selectivity and compound aqueous solubility. Finally we share several tips about library design and usage of PGVL Hub.
authors.affiliation: Pfizer Global Research and Development, La Jolla Laboratories, San Diego, CA, USA. zpeng2003@gmail.com
authors.forename: Zhengwei
authors.initials: Z
authors.lastname: Peng
authors.forename: Qiyue
authors.initials: Q
authors.lastname: Hu
mesh_terms: D000071877:Checkpoint Kinase 1; D004345:Drug Industry; D006801:Humans; D008958:Models, Molecular; D047428:Protein Kinase Inhibitors / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology; D011494:Protein Kinases / Q000737:chemistry / Q000378:metabolism*; D017434:Protein Structure, Tertiary; D054852:Small Molecule Libraries / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D013329:Structure-Activity Relationship; D014584:User-Computer Interface
chemical_list: D047428:Protein Kinase Inhibitors; D054852:Small Molecule Libraries; D011494:Protein Kinases; C000605867:CHEK1 protein, human; D000071877:Checkpoint Kinase 1