title: Binding site druggability assessment in fragment-based drug design.
abstract: Target druggability refers to the propensity that a particular target is amenable to bind high-affinity drug-like molecules. A robust yet accurate computational assessment of target druggability would greatly benefit the fields of chemical genomics and drug discovery. Here, we illustrate a structure-based computational protocol to quantitatively assess the target binding-site druggability via in silico screening a fragment-like compound library. In particular, we provide guidelines, suggestions, and critical thoughts on different aspects of this computational protocol, including: construction of fragment library, preparation of target structure, in silico fragment screening, and analysis of druggability.
authors.affiliation: Dr. Niu Huang's Lab, National Institute of Biological Sciences, Beijing, No. 7 Science Park Road, Zhongguancun Life Science Park, Changping District, Beijing, 102206, People's Republic of China.
authors.forename: Yu
authors.initials: Y
authors.lastname: Zhou
authors.forename: Niu
authors.initials: N
authors.lastname: Huang
mesh_terms: D001665:Binding Sites / Q000235:genetics*; D003198:Computer Simulation; D016503:Drug Delivery Systems / Q000379:methods*; D015195:Drug Design; D008024:Ligands; D011485:Protein Binding; D011506:Proteins / Q000235:genetics / Q000378:metabolism*; D054852:Small Molecule Libraries; D012984:Software
chemical_list: D008024:Ligands; D011506:Proteins; D054852:Small Molecule Libraries