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Colin A. Smith
Researcher at Max Planck Society
Publications - 38
Citations - 21712
Colin A. Smith is an academic researcher from Max Planck Society. The author has contributed to research in topics: Protein design & Chemistry. The author has an hindex of 22, co-authored 33 publications receiving 19673 citations. Previous affiliations of Colin A. Smith include University of California, San Francisco & California Institute for Quantitative Biosciences.
Papers
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Journal ArticleDOI
Bioconductor: open software development for computational biology and bioinformatics
Robert Gentleman,Vincent J. Carey,Douglas M. Bates,Benjamin M. Bolstad,Marcel Dettling,Sandrine Dudoit,Byron Ellis,Laurent Gautier,Yongchao Ge,Jeff Gentry,Kurt Hornik,Torsten Hothorn,Wolfgang Huber,Stefano Maria Iacus,Rafael A. Irizarry,Friedrich Leisch,Cheng Li,Martin Maechler,A. J. Rossini,Günther Sawitzki,Colin A. Smith,Gordon K. Smyth,Luke Tierney,Jean Yang,Jianhua Zhang +24 more
TL;DR: Details of the aims and methods of Bioconductor, the collaborative creation of extensible software for computational biology and bioinformatics, and current challenges are described.
Journal ArticleDOI
XCMS: processing mass spectrometry data for metabolite profiling using nonlinear peak alignment, matching, and identification.
TL;DR: An LC/MS-based data analysis approach, XCMS, which incorporates novel nonlinear retention time alignment, matched filtration, peak detection, and peak matching, and is demonstrated using data sets from a previously reported enzyme knockout study and a large-scale study of plasma samples.
Journal ArticleDOI
METLIN: a metabolite mass spectral database.
Colin A. Smith,Grace O'Maille,Elizabeth J. Want,Chuan Qin,Sunia A. Trauger,Theodore R. Brandon,Darlene E. Custodio,Ruben Abagyan,Gary Siuzdak +8 more
TL;DR: METLIN includes an annotated list of known metabolite structural information that is easily cross-correlated with its catalogue of high-resolution Fourier transform mass spectrometry (FTMS) spectra, tandem mass spectrumetry (MS/MS) Spectra, and LC/MS data.
Book ChapterDOI
ROSETTA3: an object-oriented software suite for the simulation and design of macromolecules.
Andrew Leaver-Fay,Michael D. Tyka,Steven M. Lewis,Oliver F. Lange,James Thompson,Ron Jacak,Kristian W. Kaufman,P. Douglas Renfrew,Colin A. Smith,William Sheffler,Ian W. Davis,Seth Cooper,Adrien Treuille,Daniel J. Mandell,Florian Richter,Yih-En Andrew Ban,Sarel J. Fleishman,Jacob E. Corn,David E. Kim,Sergey Lyskov,Monica Berrondo,Stuart Mentzer,Zoran Popović,James J. Havranek,John Karanicolas,Rhiju Das,Jens Meiler,Tanja Kortemme,Jeffrey J. Gray,Brian Kuhlman,David Baker,Philip Bradley +31 more
TL;DR: This chapter describes the requirements for the ROSETTA molecular modeling program's new architecture, justifies the design decisions, sketches out central classes, and highlights a few of the common tasks that the new software can perform.
Journal ArticleDOI
Solvent-dependent metabolite distribution, clustering, and protein extraction for serum profiling with mass spectrometry.
Elizabeth J. Want,Grace O'Maille,Colin A. Smith,Theodore R. Brandon,Wilasinee Uritboonthai,Chuan Qin,Sunia A. Trauger,Gary Siuzdak +7 more
TL;DR: Novel data analysis software, XCMS, was used to monitor all metabolite features detected from an array of serum extraction methods, with application to metabolite profiling using electrospray liquid chromatography/mass spectrometry (ESI-LC/MS).