ChemBank:: a small-molecule screening and cheminformatics resource database

被引:216
作者
Seiler, Kathleen Petri
George, Gregory A.
Happ, Mary Pat
Bodycombe, Nicole E.
Carrinski, Hyman A.
Norton, Stephanie
Brudz, Steve
Sullivan, John P.
Muhlich, Jeremy
Serrano, Martin
Ferraiolo, Paul
Tolliday, Nicola J.
Schreiber, Stuart L. [1 ]
Clemons, Paul A. [1 ]
机构
[1] Harvard Univ, Broad Inst, Chem Biol Program & Platform, Cambridge, MA 02142 USA
关键词
D O I
10.1093/nar/gkm843
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
ChemBank (http://chembank.broad.harvard.edu/) is a public, web-based informatics environment developed through a collaboration between the Chemical Biology Program and Platform at the Broad Institute of Harvard and MIT. This knowledge environment includes freely available data derived from small molecules and small-molecule screens and resources for studying these data. ChemBank is unique among small-molecule databases in its dedication to the storage of raw screening data, its rigorous definition of screening experiments in terms of statistical hypothesis testing, and its metadata-based organization of screening experiments into projects involving collections of related assays. ChemBank stores an increasingly varied set of measurements derived from cells and other biological assay systems treated with small molecules. Analysis tools are available and are continuously being developed that allow the relationships between small molecules, cell measurements, and cell states to be studied. Currently, ChemBank stores information on hundreds of thousands of small molecules and hundreds of biomedically relevant assays that have been performed at the Broad Institute by collaborators from the worldwide research community. The goal of ChemBank is to provide life scientists unfettered access to biomedically relevant data and tools heretofore available primarily in the private sector.
引用
收藏
页码:D351 / D359
页数:9
相关论文
共 28 条
[11]   ZINC - A free database of commercially available compounds for virtual screening [J].
Irwin, JJ ;
Shoichet, BK .
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2005, 45 (01) :177-182
[12]   From genomics to chemical genomics: new developments in KEGG [J].
Kanehisa, Minoru ;
Goto, Susumu ;
Hattori, Masahiro ;
Aoki-Kinoshita, Kiyoko F. ;
Itoh, Masumi ;
Kawashima, Shuichi ;
Katayama, Toshiaki ;
Araki, Michihiro ;
Hirakawa, Mika .
NUCLEIC ACIDS RESEARCH, 2006, 34 :D354-D357
[13]   PREDICTING LIGAND-BINDING TO PROTEINS BY AFFINITY FINGERPRINTING [J].
KAUVAR, LM ;
HIGGINS, DL ;
VILLAR, HO ;
SPORTSMAN, JR ;
ENGQVISTGOLDSTEIN, A ;
BUKAR, R ;
BAUER, KE ;
DILLEY, H ;
ROCKE, DM .
CHEMISTRY & BIOLOGY, 1995, 2 (02) :107-118
[14]   A flexible data analysis tool for chemical genetic screens [J].
Kelley, BP ;
Lunn, MR ;
Root, DE ;
Flaherty, SP ;
Martino, AM ;
Stockwell, BR .
CHEMISTRY & BIOLOGY, 2004, 11 (11) :1495-1503
[15]   High-throughput identification of phage-derived imaging agents [J].
Kelly, Kimberly A. ;
Clemons, Paul A. ;
Yu, Amy M. ;
Weissleder, Ralph .
MOLECULAR IMAGING, 2006, 5 (01) :24-30
[16]   Relationship of stereochemical and skeletal diversity of small molecules to cellular measurement space [J].
Kim, YK ;
Arai, MA ;
Arai, T ;
Lamenzo, JO ;
Dean, EF ;
Patterson, N ;
Clemons, PA ;
Schreiber, SL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (45) :14740-14745
[17]   BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities [J].
Liu, Tiqing ;
Lin, Yuhmei ;
Wen, Xin ;
Jorissen, Robert N. ;
Gilson, Michael K. .
NUCLEIC ACIDS RESEARCH, 2007, 35 :D198-D201
[18]   Entrez Gene: gene-centered information at NCBI [J].
Maglott, Donna ;
Ostell, Jim ;
Pruitt, Kim D. ;
Tatusova, Tatiana .
NUCLEIC ACIDS RESEARCH, 2007, 35 :D26-D31
[19]   An efficient rapid system for profiling the cellular activities of molecular libraries [J].
Melnick, JS ;
Janes, J ;
Kim, S ;
Chang, JY ;
Sipes, DG ;
Gunderson, D ;
Jarnes, L ;
Matzen, JT ;
Garcia, ME ;
Hood, TL ;
Beigi, R ;
Xia, G ;
Harig, RA ;
Asatryan, H ;
Yan, SF ;
Zhou, YY ;
Gu, XJ ;
Saadat, A ;
Zhou, V ;
King, FJ ;
Shaw, CM ;
Su, AI ;
Downs, R ;
Gray, NS ;
Schultz, PG ;
Warmuth, M ;
Caldwell, JS .
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2006, 103 (09) :3153-3158
[20]   Detecting spatial patterns in biological array experiments [J].
Root, DE ;
Kelley, BP ;
Stockwell, BR .
JOURNAL OF BIOMOLECULAR SCREENING, 2003, 8 (04) :393-398