title: Computational methods for fragment-based ligand design: growing and linking.
abstract: Fragment-based drug design has proved itself as a powerful technique for increasing the sampling and diversity of chemical space and enabling the design of novel leads and compounds. Computational techniques for identifying fragments, binding sites and particularly for linking, growing, and evolving fragments play a significant role in the process. Information from ADME studies and clustering property information in the form of toxicophores and chemotypes can play a significant role in aiding the design of novel, selective fragments with good activity profiles.
authors.affiliation: Independent Researcher and Consultant, 300 Pitch Pine Lane, Chapel Hill, NC, 27514, USA, rachelleb1@gmail.com.
authors.forename: Rachelle J
authors.initials: RJ
authors.lastname: Bienstock
mesh_terms: D019295:Computational Biology / Q000379:methods*; D015195:Drug Design; D008024:Ligands; D015394:Molecular Structure; D054852:Small Molecule Libraries / Q000737:chemistry* / Q000378:metabolism; D012984:Software
chemical_list: D008024:Ligands; D054852:Small Molecule Libraries