title: ChemCom: A Software Program for Searching and Comparing Chemical Libraries.
abstract: An efficient chemical comparator, a computer application facilitating searching and comparing chemical libraries, is useful in drug discovery and other relevant areas. The need for an efficient and user-friendly chemical comparator prompted us to develop ChemCom (Chemical Comparator) based on Java Web Start (JavaWS) technology. ChemCom provides a user-friendly graphical interface to a number of fast algorithms including a novel algorithm termed UnionBit Tree Algorithm. It utilizes an intuitive stepwise mechanism for selecting chemical comparison parameters before starting the comparison process. UnionBit has shown approximately an 165% speedup on average compared to its closest competitive algorithm implemented in ChemCom over real data. It is approximately 11 times faster than the Open Babel FastSearch algorithm in our tests. ChemCom can be accessed free-of-charge via a user-friendly website at http://bioinformatics.org/chemcom/.
authors.affiliation: ‡Applied Bioinformatics Laboratory, The University of Kansas, 2034 Becker Drive, Lawrence, Kansas 66047, United States.
authors.forename: Sirus
authors.initials: S
authors.lastname: Saeedipour
authors.affiliation: ‡Applied Bioinformatics Laboratory, The University of Kansas, 2034 Becker Drive, Lawrence, Kansas 66047, United States.
authors.forename: David
authors.initials: D
authors.lastname: Tai
authors.affiliation: †Biometric Research Branch, Division of Cancer Treatment and Diagnosis, National Cancer Institute, 9609 Medical Center Dr., Rockville, Maryland 20850, United States.|‡Applied Bioinformatics Laboratory, The University of Kansas, 2034 Becker Drive, Lawrence, Kansas 66047, United States.
authors.forename: Jianwen
authors.initials: J
authors.lastname: Fang
mesh_terms: D000465:Algorithms; D003196:Computer Graphics; D057225:Data Mining / Q000379:methods*; D055808:Drug Discovery; D054852:Small Molecule Libraries; D012984:Software; D013997:Time Factors; D014584:User-Computer Interface
chemical_list: D054852:Small Molecule Libraries