Cheminformatics

Alphabetical     Date
Using DrugBank for In Silico Drug Exploration and Discovery
David S. Wishart, Anthony Wu
Published online: June 2016
Introduction to Cheminformatics
David S. Wishart
Published online: March 2016
MetaboLights: An Open‐Access Database Repository for Metabolomics Data
Namrata S. Kale, Kenneth Haug, Pablo Conesa, Kalaivani Jayseelan, Pablo Moreno, Philippe Rocca‐Serra, Venkata Chandrasekhar Nainala, Rachel A. Spicer, Mark Williams, Xuefei Li, Reza M. Salek, Julian L. Griffin, Christoph Steinbeck
Published online: March 2016
A High‐Throughput (HTS) Assay for Enzyme Reaction Phenotyping in Human Recombinant P450 Enzymes Using LC‐MS/MS
Xiaofeng Li, Tom Suhar, Lateca Glass, Ganesh Rajaraman
Published online: March 2014
LipidXplorer: Software for Quantitative Shotgun Lipidomics Compatible with Multiple Mass Spectrometry Platforms
Ronny Herzog, Dominik Schwudke, Andrej Shevchenko
Published online: October 2013
Selecting, Acquiring, and Using Small Molecule Libraries for High‐Throughput Screening
Sivaraman Dandapani, Gerard Rosse, Noel Southall, Joseph M. Salvino, Craig J. Thomas
Published online: September 2012
Dealing with the Data Deluge: Handling the Multitude of Chemical Biology Data Sources
Rajarshi Guha, Dac‐Trung Nguyen, Noel Southall, Ajit Jadhav
Published online: September 2012
LC‐MS Data Processing with MAVEN: A Metabolomic Analysis and Visualization Engine
Michelle F. Clasquin, Eugene Melamud, Joshua D. Rabinowitz
Published online: March 2012
Peptidomic Approaches to Study Proteolytic Activity
Peter J. Lyons, Lloyd D. Fricker
Published online: August 2011
Metabolomic Data Processing, Analysis, and Interpretation Using MetaboAnalyst
Jianguo Xia, David S. Wishart
Published online: June 2011
ChEBI: An Open Bioinformatics and Cheminformatics Resource
Kirill Degtyarenko, Janna Hastings, Paula de Matos, Marcus Ennis
Published online: June 2009
Exploring Human Metabolites Using the Human Metabolome Database
Ian J. Forsythe, David S. Wishart
Published online: March 2009
PharmGKB: An Integrated Resource of Pharmacogenomic Data and Knowledge
Li Gong, Ryan P. Owen, Winston Gor, Russ B. Altman, Teri E. Klein
Published online: September 2008
Using ChemBank to Probe Chemical Biology
Kathleen Petri Seiler, Heidi Kuehn, Mary Pat Happ, Dave DeCaprio, Paul A. Clemons
Published online: June 2008
Using ZINC to Acquire a Virtual Screening Library
John J. Irwin
Published online: June 2008
Using MSDchem to Search the PDB Ligand Dictionary
Dimitris Dimitropoulos, John Ionides, Kim Henrick
Published online: October 2006
Using Pharmabase to Perform Pharmacological Analyses of Cell Function
Peter J. S. Smith, David Remsen
Published online: March 2006