Special Issue "Recent Advances in QSAR/QSPR Theory"

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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 (31 July 2009)

Special Issue Editor

Guest Editor
Prof. Dr. Eduardo A. Castro
INIFTA, Suc.4, C.C. 16, La Plata 1900, Buenos Aires, Argentinia
Website: http://www.quimica.unlp.edu.ar/profesores/docentes-castro.html
E-Mail:
Interests: QSAR/QSPR theory; molecular electronic structure; scientific education; scientific and technological research management and organization; scientific communication; the relationship between science and humanities; mathematical and physics and mathematics

Published Papers

Click here to see a list of 11 papers that have been published in this special issue.

Special Issue Information

Dear Colleagues,

I deem that QSAR/QSPR Theory is the Theoretical and Computational Chemistry area which is actually developing at the most quick pace within the Chemistry realm.

This quite interesting development is taking place at the formal and computational levels in such a way that now chemists can resort to this speciality to analyse their experimental results to have a valid and encompassing meaning of the numerical data.

A large number of standard publications register these contributions, but it is also necessary to be able to resort to general overviews documents in order to compare different approaches and meaningful results derived from the application and development of this theory.

This special IJMS issue on some recent advances in QSAR/QSPR theory aims to fulfil this purpose through the presentation of several contributions of some well-known leaders on this field.

Eduardo A. Castro
Guest Editor

Submission

All papers should be submitted to ijms@mdpi.org. To be published continuously until the deadline and papers will be listed together at the special issue website.

Submitted papers should not have been published previously, nor be under consideration for publication elsewhere. All papers are refereed through a peer-review process. A guide for authors is available on the Instructions for Authors page. The International Journal of Molecular Sciences is an international peer-reviewed monthly journal published by Molecular Diversity Preservation International.

Open Access publication fees are 800 CHF per paper. English correction fees and/or formatting fees (250 CHF) will be added in certain cases (1050 CHF per paper for those papers that require extensive additional formatting and/or English corrections).

Keywords

  • quantitative structure-activity relationships (QSAR)
  • quantitative structure property relationship (QSPR)

Planned Papers

Type of Paper: Communication
Title: Quantum-SAR Extension of Spectral-SAR Algorithm. Application to Polyphenolic Anticancer Bioactivity
Authors: Mihai V. Putz 1, 2,*, Ana-Maria Putz 1, 3, Marius Lazea 1, Luciana Ienciu 4 and Adrian Chiriac 1, 2
Affiliations: 1 Laboratory of Computational and Structural Physical Chemistry, Chemistry Department, West University of Timişoara, Pestalozzi Street No.16, Timişoara, RO-300115, Romania
2 “Nicolas Georgescu-Regen” Forming and Researching Center, 4th, Oituz Str., Timisoara, RO-300086, Romania
3 Laboratory of Inorganic Chemistry, Institute of Chemistry Timisoara of Romanian Academy, Bv. Mihai Viteazul, No.24, Timisoara RO-300223, Romania
4 Whatman part of GE Healthcare, Inc, 200 Park Avenue Suite 210, Florham Park, NJ 07932-1026, USA
E-Mails: mvputz@cbg.uvt.ro; lacrama.anamaria@cbg.uvt.ro; laz_marius2@yahoo.com; Luciana.ienciu@ge.com; achiriac@cbg.uvt.ro
* Author to whom correspondence should be addressed; Tel. +40-0256-592-633; Fax: +40-0256-592-620
Abstract: Aiming to asses the individual molecular structure role in a molecular mechanisms of ligand-receptor interaction correlation analysis the recent Spectral-SAR approach (see Int. J. Mol. Sci. 2007, 8(5), 363-391) is further employed to appropriately identifying the activity in spectral space of M-ordered main “ergodic” endpoint chains for M-correlated structural properties as corresponding to single or successive molecular activity differences out from an N-set of tested compounds; the best of such inter-endpoint inter-molecular activity fitting defines the present Quantum-SAR (QuaSAR) model helping in assessing the most influential molecules from a specific structural (quantum) index on concerned bio- or eco- toxicity rather than by simple inspection of measured activity; the introduced QuaSAR method is here illustrated for a series of flavonoids’ interaction with breast cancer resistance protein.
Keywords: QSAR; correlation factors; vector norms; spectral paths; flavonoids; EC50.

Last update: 15 January 2009

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