Special Issue "QSAR and Its Applications"

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A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Theoretical Chemistry".

Deadline for manuscript submissions: closed (30 June 2012)

Special Issue Editor

Guest Editor
Dr. Lim Kok Hwa
Division of Chemical and Biomolecular Engineering(CBE), School of Chemical and Biomedical Engineering(SCBE), Nanyang Technological University(NTU), N1.2-B1-13,62 Nanyang Drive, 637459 , Singapore
E-Mail: KokHwa@ntu.edu.sg
Interests: ab-initio, semi-empirical quantum chemical methods; topological, physicochemical, electronic descriptors; lead compound design, docking, pharmacophore mapping

Special Issue Information

Dear Colleagues,

QSAR modeling is an integral part of rational drug design (RDD). Despite the prediction of biological activities, QSAR models help to identify the parameters responsible for biological response that is essential for lead compound optimization. In addition, recent developments in molecular docking have been successful to provide information such relative orientation of drug molecules binding to their targeted receptor leading to optimization of lead compound to achieve more potent and selective analogs. Despite the successful application of QSAR to predict biological activities, few QSAR studies have been reported on biological activities of metal-complexes, probably due to the lack of specific metal ligand parameters. Recently, the successful use of density functional theory (DFT) to calculate chemical descriptors of metal complexes also open-up new era for QSAR studies on metal complexes. This special issue of Molecules will consider submissions related to QSAR of biological activities. For examples, prediction of biological activities of metal-complexes or molecular entities using physicochemical, steric, topological as well as ab-initio quantum chemical, pharmacophore mapping and molecular docking descriptors.

Dr. Lim Kok Hwa
Guest Editor

Keywords

  • Ab-initio
  • semi-empirical quantum chemical methods
  • topological
  • physicochemical
  • electronic descriptors
  • metal complexes
  • pharmacophore mapping
  • molecular docking
  • lead compound optimization

Published Papers (15 papers)

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Displaying article 1-15
p. 5032-5050
by , , , , ,  and
Molecules 2013, 18(5), 5032-5050; doi:10.3390/molecules18055032
Received: 10 September 2012; in revised form: 27 April 2013 / Accepted: 28 April 2013 / Published: 29 April 2013
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(This article belongs to the Special Issue QSAR and Its Applications)
p. 735-756
by , Jr., , , ,  and
Molecules 2013, 18(1), 735-756; doi:10.3390/molecules18010735
Received: 26 September 2012; in revised form: 11 October 2012 / Accepted: 17 December 2012 / Published: 8 January 2013
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(This article belongs to the Special Issue QSAR and Its Applications)
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p. 14937-14953
by , , , ,  and
Molecules 2012, 17(12), 14937-14953; doi:10.3390/molecules171214937
Received: 10 September 2012; in revised form: 12 December 2012 / Accepted: 13 December 2012 / Published: 17 December 2012
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(This article belongs to the Special Issue QSAR and Its Applications)
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p. 10429-10445
by ,  and
Molecules 2012, 17(9), 10429-10445; doi:10.3390/molecules170910429
Received: 8 June 2012; in revised form: 17 August 2012 / Accepted: 27 August 2012 / Published: 31 August 2012
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(This article belongs to the Special Issue QSAR and Its Applications)
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p. 9971-9989
by , , Jr.,  and
Molecules 2012, 17(8), 9971-9989; doi:10.3390/molecules17089971
Received: 29 June 2012; in revised form: 15 August 2012 / Accepted: 15 August 2012 / Published: 20 August 2012
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(This article belongs to the Special Issue QSAR and Its Applications)
p. 9529-9539
by , , , , , ,  and
Molecules 2012, 17(8), 9529-9539; doi:10.3390/molecules17089529
Received: 25 June 2012; in revised form: 17 July 2012 / Accepted: 26 July 2012 / Published: 9 August 2012
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(This article belongs to the Special Issue QSAR and Its Applications)
p. 9283-9305
by , ,  and
Molecules 2012, 17(8), 9283-9305; doi:10.3390/molecules17089283
Received: 29 June 2012; in revised form: 24 July 2012 / Accepted: 26 July 2012 / Published: 3 August 2012
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(This article belongs to the Special Issue QSAR and Its Applications)
p. 8982-9001
by , , ,  and
Molecules 2012, 17(8), 8982-9001; doi:10.3390/molecules17088982
Received: 6 June 2012; in revised form: 19 July 2012 / Accepted: 23 July 2012 / Published: 27 July 2012
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(This article belongs to the Special Issue QSAR and Its Applications)
p. 7415-7439
by , , , , , , ,  and
Molecules 2012, 17(6), 7415-7439; doi:10.3390/molecules17067415
Received: 12 April 2012; in revised form: 4 June 2012 / Accepted: 5 June 2012 / Published: 15 June 2012
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(This article belongs to the Special Issue QSAR and Its Applications)
p. 6126-6145
by  and
Molecules 2012, 17(5), 6126-6145; doi:10.3390/molecules17056126
Received: 10 March 2012; in revised form: 19 April 2012 / Accepted: 26 April 2012 / Published: 21 May 2012
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(This article belongs to the Special Issue QSAR and Its Applications)
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p. 5690-5712
by , ,  and
Molecules 2012, 17(5), 5690-5712; doi:10.3390/molecules17055690
Received: 5 April 2012; in revised form: 25 April 2012 / Accepted: 4 May 2012 / Published: 11 May 2012
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(This article belongs to the Special Issue QSAR and Its Applications)
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p. 4791-4810
by , , , ,  and
Molecules 2012, 17(5), 4791-4810; doi:10.3390/molecules17054791
Received: 14 March 2012; in revised form: 13 April 2012 / Accepted: 16 April 2012 / Published: 25 April 2012
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(This article belongs to the Special Issue QSAR and Its Applications)
p. 3383-3406
by , , , , , , Jr., , , , , ,  and
Molecules 2012, 17(3), 3383-3406; doi:10.3390/molecules17033383
Received: 20 January 2012; in revised form: 27 February 2012 / Accepted: 28 February 2012 / Published: 15 March 2012
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(This article belongs to the Special Issue QSAR and Its Applications)
p. 3407-3460
by , , , , , , , , , , ,  and
Molecules 2012, 17(3), 3407-3460; doi:10.3390/molecules17033407
Received: 20 January 2012; in revised form: 27 February 2012 / Accepted: 28 February 2012 / Published: 15 March 2012
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(This article belongs to the Special Issue QSAR and Its Applications)
p. 2015-2029
by , , , ,  and
Molecules 2012, 17(2), 2015-2029; doi:10.3390/molecules17022015
Received: 7 February 2012; in revised form: 7 February 2012 / Accepted: 13 February 2012 / Published: 17 February 2012
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Last update: 28 July 2014

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