Web Search of New Linearized Medical Drug Leads

Iaakov Exman


The Web is a potentially huge source of medical drug leads. But despite the significant amount of multi-dimensional information about drugs, currently commercial search engines accept only linear keyword strings as inputs. This work uses linearized fragments of molecular structures as knowledge re-presentation units to serve as inputs to search engines. It is shown that quite ar-bitrary fragments are surprisingly free of ambiguity, obtaining relatively small result sets, which are both manageable and rich in novel potential drug leads.


  1. Cheminf = Chemical Information Ontology - in the web site: http:// semanticchemistry.googlecode.com/svn/trunk/ontology/cheminf.owl
  2. Exman, I. and Pinto, M.: Lead Discovery in the Web, in Proc. KDIR Conference on Knowledge Discovery and Information Retrieval, Valencia, Spain, (2010).
  3. Exman, I. and Smith, D. H.: Get a Lead & Search: A Strategy for Computer-Aided Drug Design', in Symp. Expert Systems Applications in Chemistry, ACS, 196th National Meeting, Los Angeles, p. COMP-69, (1988).
  4. Konyk, M., A. De Leon, A. and Dumontier, M.: Chemical Knowledge for the Semantic Web, in A. Bairoch, S. Cohen-Boulakia, and C. Froidevaux (Eds.): DILS 2008, LNBI 5109, pp. 169-176, Springer-Verlag, Berlin (2008).
  5. McNaught, A.: The IUPAC International Chemical Identifier: InChI Chemistry International (IUPAC) Vol. 28 (6) (2006).
  6. OpenSMILES Standard - http://www.opensmiles.org/ Draft (November 2007).
  7. Searls, D. B., "Data integration: challenges for drug discovery", Nature Reviews Drug Discovery 4, 45-58 (January 2005).
  8. TMO = Translational Medicine Ontology - in web site: http://translationalmedicine ontology.googlecode.com/svn/trunk/ontology/tmo.owl
  9. Weininger, D.: SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules, J. Chem. Inf. Comput. Sci. Vol. 28. pp. 31-36 (1988).
  10. Weininger, D., Weininger, A., and Weininger, J. L.: SMILES. 2. Algorithm for generation of unique SMILES notation, J. Chem. Inf. Comput. Sci, 29, pp. 97-101 (1989).
  11. Wise, M., Cramer, R. D., Smith, D. and Exman, I.: Progress in 3-D Drug Design: the use of Real Time Colour Graphics and Computer Postulation of Bioactive Molecules in DYLOMMS, in J. Dearden, (ed.) Quantitative Approaches to Drug Design, Proc. 4th European Symp. on "Chemical Structure-Biological Activity: Quantitative Approaches". Bath (U.K.), pp. 145-146., Elsevier, Amsterdam, 1983.

Paper Citation

in Harvard Style

Exman I. (2011). Web Search of New Linearized Medical Drug Leads . In Proceedings of the 2nd International Workshop on Software Knowledge - Volume 1: SKY, (IC3K 2011) ISBN 978-989-8425-82-9, pages 108-115. DOI: 10.5220/0003705401080115

in Bibtex Style

author={Iaakov Exman},
title={Web Search of New Linearized Medical Drug Leads},
booktitle={Proceedings of the 2nd International Workshop on Software Knowledge - Volume 1: SKY, (IC3K 2011)},

in EndNote Style

JO - Proceedings of the 2nd International Workshop on Software Knowledge - Volume 1: SKY, (IC3K 2011)
TI - Web Search of New Linearized Medical Drug Leads
SN - 978-989-8425-82-9
AU - Exman I.
PY - 2011
SP - 108
EP - 115
DO - 10.5220/0003705401080115