title: In silico design of small molecules.
abstract: Computational methods now play an integral role in modern drug discovery, and include the design and management of small molecule libraries, initial hit identification through virtual screening, optimization of the affinity and selectivity of hits, and improving the physicochemical properties of the lead compounds. In this chapter, we survey the most important data sources for the discovery of new molecular entities, and discuss the key considerations and guidelines for virtual chemical library design.
authors.affiliation: Institute of Chemical and Engineering Sciences, Agency for Science Technology and Research (A STAR), Singapore, Singapore.
authors.forename: Paul H
authors.initials: PH
authors.lastname: Bernardo
authors.forename: Joo Chuan
authors.initials: JC
authors.lastname: Tong
mesh_terms: D020650:Combinatorial Chemistry Techniques; D019295:Computational Biology / Q000379:methods*; D015195:Drug Design; D001330:Electronic Data Processing; D054852:Small Molecule Libraries / Q000138:chemical synthesis / Q000737:chemistry; D014584:User-Computer Interface
chemical_list: D054852:Small Molecule Libraries