title: Molecular complexity and fragment-based drug discovery: ten years on.
abstract: We review the concept of molecular complexity in the context of the very simple model of molecular interactions that we introduced over ten years ago. A summary is presented of efforts to validate this simple model using screening data. The relationship between the complexity model and the problem of sampling chemical space is discussed, together with the relevance of these theoretical concepts to fragment-based drug discovery.
authors.affiliation: Computational & Structural Chemistry, GlaxoSmithkline Research and Development, Gunnels Wood Road, Stevenage, Herts. SG1 2NY, United Kingdom.
authors.forename: Andrew R
authors.initials: AR
authors.lastname: Leach
authors.forename: Michael M
authors.initials: MM
authors.lastname: Hann
mesh_terms: D020650:Combinatorial Chemistry Techniques / Q000379:methods*; D015195:Drug Design; D004353:Drug Evaluation, Preclinical / Q000379:methods* / Q000639:trends; D008024:Ligands; D008970:Molecular Weight; D011336:Probability; D054852:Small Molecule Libraries / Q000737:chemistry*
chemical_list: D008024:Ligands; D054852:Small Molecule Libraries