title: Fragment library design, synthesis and expansion: nurturing a synthesis and training platform.
abstract: The availability of suitable diverse fragment- and lead-oriented screening compounds is key for the identification of suitable chemical starting points for drug discovery programs. The physicochemical properties of molecules are crucial in determining the success of small molecules in clinical development, yet reports suggest that pharmaceutical and academic sectors often produce molecules with poor drug-like properties. We present a platform to design novel, high quality and diverse fragment- and lead-oriented libraries with appropriate physicochemical properties in a cost-efficient manner. This approach has the potential to assist the way libraries are constructed by significantly addressing the historical uneven exploration of chemical space for drug discovery. Additionally, this platform can teach undergraduates and graduates about compound library design.
authors: Drug Discovery Unit, Division of Biological Chemistry and Drug Discovery, College of Life Sciences, University of Dundee, Dow Street, Dundee, DD1 5EH, Scotland, UK.
authors: Peter C
authors: PC
authors: Ray
authors: Drug Discovery Unit, Division of Biological Chemistry and Drug Discovery, College of Life Sciences, University of Dundee, Dow Street, Dundee, DD1 5EH, Scotland, UK.
authors: Michael
authors: M
authors: Kiczun
authors: Drug Discovery Unit, Division of Biological Chemistry and Drug Discovery, College of Life Sciences, University of Dundee, Dow Street, Dundee, DD1 5EH, Scotland, UK.
authors: Margaret
authors: M
authors: Huggett
authors: Drug Discovery Unit, Division of Biological Chemistry and Drug Discovery, College of Life Sciences, University of Dundee, Dow Street, Dundee, DD1 5EH, Scotland, UK.
authors: Andrew
authors: A
authors: Lim
authors: Drug Discovery Unit, Division of Biological Chemistry and Drug Discovery, College of Life Sciences, University of Dundee, Dow Street, Dundee, DD1 5EH, Scotland, UK.
authors: Federica
authors: F
authors: Prati
authors: Drug Discovery Unit, Division of Biological Chemistry and Drug Discovery, College of Life Sciences, University of Dundee, Dow Street, Dundee, DD1 5EH, Scotland, UK. Electronic address: i.h.gilbert@dundee.ac.uk.
authors: Ian H
authors: IH
authors: Gilbert
authors: Drug Discovery Unit, Division of Biological Chemistry and Drug Discovery, College of Life Sciences, University of Dundee, Dow Street, Dundee, DD1 5EH, Scotland, UK. Electronic address: p.g.wyatt@dundee.ac.uk.
authors: Paul G
authors: PG
authors: Wyatt
mesh_terms: D015195:Drug Design; D004355:Drug Stability; D008956:Models, Chemical; D015394:Molecular Structure; D004364:Pharmaceutical Preparations / Q000138:chemical synthesis* / Q000737:chemistry*; D054852:Small Molecule Libraries / Q000138:chemical synthesis* / Q000737:chemistry*; D012995:Solubility
chemical_list: D004364:Pharmaceutical Preparations; D054852:Small Molecule Libraries