From Open Babel
Jump to: navigation, search

This page is a work in progress, to list talks on Open Babel or related to similar projects. It is also to list published articles which cite Open Babel or involve Open Babel. If you have suggestions/corrections/complaints, please send them to the openbabel-discuss mailing list.

Publications and Reports

(in chronological order)

James L. Melville and Jonathan D. Hirst. "TMACC: Interpretable Correlation Descriptors for Quantitative Structure-Activity Relationships." J. Chem. Inf. Model. (2007) ASAP. DOI: 10.1021/ci6004178
Paolo Mazzatorta, Liên-Anh Tran, Benoît Schilter, and Martin Grigorov. "Integration of Structure-Activity Relationship and Artificial Intelligence Systems To Improve in Silico Prediction of Ames Test Mutagenicity." J. Chem. Inf. Model. (2007) 47(1), 34 - 38. DOI: 10.1021/ci600411v
Andreas Karwath and Luc De Raedt. "SMIREP: Predicting Chemical Activity from SMILES." J. Chem. Inf. Model. (2006) 46(6), 2432 - 2444. DOI:10.1021/ci060159g
Werner J Geldenhuys, Kevin E. Gaasch, Mark Watson, David D. Allen, and Cornelis J. Van der Schyf. "Optimizing the use of open-source software applications in drug discovery." Drug Discov. Today (2006) 11(3/4), 127-132. DOI:10.1016/S1359-6446(05)03692-5
Rajarshi Guha, Michael T. Howard, Geoffrey R. Hutchison, Peter Murray-Rust, Henry Rzepa, Christoph Steinbeck, Joerg Kurt Wegner, Egon Willighagen. "The Blue Obelisk -- Interoperability in Chemical Informatics." J. Chem. Inf. Model. (2006) 46(3) 991-998. DOI:10.1021/ci050400b
Warren L. DeLano. "The case for open-source software in drug discovery" Drug Discovery Today (2005) 10(3) p. 213-217. DOI:10.1016/S1359-6446(04)03363-X
Matthew T. Stahl. "Open-source software: not quite endsville" Drug Discovery Today (2005) 10(3) p. 219-222. DOI:10.1016/S1359-6446(04)03364-1
  • NSF Division of Chemistry (CHE). "CHE Cyber Chemistry Workshop Report" Oct. 3-5, 2004. (online)
  • Article:mrww04
Peter Murray-Rust, Henry S. Rzepa, Mark J. Williamson, and Egon L. Willighagen. "Chemical Markup, XML, and the World Wide Web. 5. Applications of Chemical Metadata in RSS Aggregators" Journal of Chemical Information and Computer Sciences (2004) 44(2) p. 462-469. DOI:10.1021/ci034244p

Talks & Posters

  • Geoffrey R. Hutchison, Tobias Helmus, Stefan Kuhn, Henry S. Rzepa, Christoph Steinbeck, Christopher Swain, Egon L. Willighagen. “Dynamic Indexing of Chemical Metadata using Open Tools: Case Study of Open Babel, CDK, and the Blue Obelisk” American Chemical Society National Meeting, Fall 2006, San Francisco, California, Chemical Information Division: September 10–14, 2006. (PDF)
  • Chris Swain. "iBabel and ChemSpotlight" Apple World Wide Developer Conference Science Poster Session, August 2006. (PDF)
  • Geoffrey R. Hutchison. "Open Babel: File Translation for Computational Chemistry and Nanoscience" NNIN/CNF Fall Workshop, Cornell University, October 11, 2005. (PDF)
  • Geoffrey Hutchison. "Calming the Proliferation of Chemical Representations with Open Babel." eChemInfo Virtual Lectures, May 2004. (PDF) (QuickTime).
  • Peter Murray-Rust. "Open Access and the Chemical Semantic Web." American Chemical Society 229th National Meeting, San Diego, March 2005. Online.