Special Issue "A Systematic Development Method for Rational Drug Design"

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A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry, Theoretical and Computational Chemistry".

Deadline for manuscript submissions: closed (28 February 2011)

Special Issue Editor

Guest Editor
Dr. Dooil Kim
Korea Research Institute of Bioscience and Biotechnology, Systems Microbiology Research Center, Deajeon 305-806, South Korea
E-Mail: dikim@kribb.re.kr
Phone: +82 42 860 4135
Fax: +82 42 860 4597
Interests: bioinformatics; database development; comparative genomics; cheminformatics; molecular modeling; computer aided drug design

Special Issue Information

Dear Colleagues,

Traditionally drug discovery used to be a trial and error process, where chemical compounds from plant and other natural extracts were proposed for action against a disease and then tested for the compounds’ effectiveness in curing the disease on animal or tissue based models. Drug discovery process has now evolved into a much more scientific and rational process due to better understanding of the biological processes and the underlying chemistry, owing to the progress made due to advances in high throughput experimental techniques and availability of high performance computation resources. The process has matured to the stage where drugs are designed now rather than being discovered.

The availability of human genome has triggered interest in system wide exploration of genes and proteins, thus making drug target discovery easier. High throughput screening technologies made it possible to test several thousand compounds simultaneously for activity against a target. However, computational methods occupy the centre stage in the shift of paradigm from drug discovery to design, due to inability of experimental techniques to cover the immense combinatorial chemical space.
The focus of this special issue is to demonstrate how specific informatics related problems in drug discovery area could be solved by applying appropriate state of art machine learning and data mining approaches. It is shown in this special issue work how informatics approaches complement the traditional computational methods in drug design.
This special issue also discusses two applications in the domain of structural drug design, one in the area of receptor based drug design and the other in the area of ligand based drug design.

Dr. Dooil Kim
Guest Editor

Keywords

  • drug design
  • machine learning
  • data mining
  • high throughput screening

Published Papers (5 papers)

Int. J. Mol. Sci. 2011, 12(8), 5304-5318; doi:10.3390/ijms12085304
Received: 23 February 2011; in revised form: 4 August 2011 / Accepted: 11 August 2011 / Published: 17 August 2011
Show/Hide Abstract | Cited by 4 | PDF Full-text (586 KB) | HTML Full-text | XML Full-text

Int. J. Mol. Sci. 2011, 12(6), 4027-4052; doi:10.3390/ijms12064027
Received: 27 February 2011; in revised form: 3 June 2011 / Accepted: 3 June 2011 / Published: 15 June 2011
Show/Hide Abstract | Cited by 6 | PDF Full-text (729 KB) | HTML Full-text | XML Full-text

Int. J. Mol. Sci. 2011, 12(6), 3740-3756; doi:10.3390/ijms12063740
Received: 14 March 2011; in revised form: 16 May 2011 / Accepted: 23 May 2011 / Published: 8 June 2011
Show/Hide Abstract | Cited by 5 | PDF Full-text (787 KB) | HTML Full-text | XML Full-text

Int. J. Mol. Sci. 2011, 12(4), 2262-2274; doi:10.3390/ijms12042262
Received: 1 March 2011; in revised form: 25 March 2011 / Accepted: 29 March 2011 / Published: 1 April 2011
Show/Hide Abstract | Cited by 7 | PDF Full-text (305 KB) | HTML Full-text | XML Full-text

Int. J. Mol. Sci. 2011, 12(2), 1281-1292; doi:10.3390/ijms12021281
Received: 12 January 2011; Accepted: 12 February 2011 / Published: 22 February 2011
Show/Hide Abstract | Cited by 5 | PDF Full-text (383 KB) | HTML Full-text | XML Full-text
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Last update: 26 February 2014

Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert