Calls for Papers (special): International Journal of Quantitative Structure-Property Relationships (IJQSPR)


Special Issue On: Applications of QSPR/QSAR in Toxicology, Ecology, and Drug Discovery: Problems and Solutions

Submission Due Date
3/31/2017

Guest Editors
Dr. Alla P. Toropova, PhD
Dr. Andrey A. Toropov, PhD
Laboratory of Environmental Chemistry and Toxicology, IRCCS-Istituto di Ricerche Farmacologiche "Mario Negri, " Milano, Italy

Introduction
Toxicology, Ecology, and Drug discovery are closely connected fields of natural sciences. There is some similarity in the approaches involved in solving of tasks related to above-mentioned fields while there is also some specificity in each of the above-mentioned research fields. Consequently, the collection of approaches, utilized in each field, can be interesting for experts, oriented to solution of tasks related to one of the above aspects of knowledge as well as to the multitarget researches.

Objective
This special issue will address different problems and solutions related to the following areas:

  • QSPR modeling of risk assessment;
  • QSPR modeling of technological endpoints (catalyst activity, physicochemical properties);
  • QSPR modeling of toxicity of industrial pollutants;
  • QSAR of biological activity of drug substances;
  • QSAR of biological activity of nanomaterials;
  • QSAR of biological activity peptides.


Recommended Topics
Topics to be discussed in this special issue include (but are not limited to) the following:

  • Topological indices and their applications;
  • Multiple regression analysis;
  • Multivariate techniques;
  • Correlations covering “property-activity” and “activity-activity”;
  • Artificial neuron networks;
  • Monte Carlo technique;
  • Different heuristic approaches;
  • QSPR modeling of risk assessment;
  • QSPR modeling of technological endpoints (catalyst activity, physicochemical properties);
  • QSPR modeling of toxicity of industrial pollutants;
  • QSAR of biological activity of drug substances;
  • QSAR of biological activity of nanomaterials;
  • QSAR of biological activity peptides.


Submission Procedure
Researchers and practitioners are invited to submit papers for this special theme issue on Applications of QSPR/QSAR in Toxicology, Ecology, and Drug Discovery: Problems and Solutions on or before March 31st, 2017. All submissions must be original and may not be under review by another publication. INTERESTED AUTHORS SHOULD CONSULT THE JOURNAL’S GUIDELINES FOR MANUSCRIPT SUBMISSIONS at http://www.igi-global.com/publish/contributor-resources/before-you-write/. All submitted papers will be reviewed on a double-blind, peer review basis. Papers must follow APA style for reference citations.

All submissions and inquiries should be directed to the attention of:
Dr. Alla P. Toropova, PhD
Dr. Andrey A. Toropov, PhD
Guest Editors
International Journal of Quantitative Structure-Property Relationships (IJQSPR)
Emails: alla.toropova@marionegri.it; andrey.toropov@marionegri.it

Special Issue On: QSPR in Nanotechnology

Submission Due Date
4/30/2017

Guest Editors
Agnieszka Gajewicz and Tomasz Puzyn (Laboratory of Environmental Chemometrics, University of Gdansk, Poland)

Introduction
More than 50 years after the Feynman's “There’s plenty of room at the bottom”, nanotechnology has emerged at the forefront of science and technology developments and nanomaterials have found a wide range of applications in different aspects of human life. However, there is an increasing number of contributions reporting toxicity and/or ecotoxicity of selected nanoparticles and highlighting the potential risk related to the development of nanotechnology.

Quantitative structure-property relationship (QSPR) methods can play an important role in both: designing new products and predicting their risk to human health and the environment. But, regarding the specific properties of nanomaterials and their still unexplored modes of toxic action, this class of compounds seems to be much more problematic for QSPR modelers than the ‘classic’ (relatively small, ‘drug-like’) chemicals.

Objective
This special issue discusses current advances and challenges of QSPR development for nanomaterials including: (1) modeling of scarce and/or inconsistent experimental data available for nanoparticles; (2) development of appropriate descriptors able to express specificity of “nano” structure; (3) validated models to be used for predicting physical-chemical properties and biological activity of nanoparticles.

Recommended Topics
Topics to be discussed in this special issue include (but are not limited to) the following:

  • Modeling of scarce and/or inconsistent experimental data available for nanoparticles
  • Nanotechnology data curation for modeling
  • Descriptors of nanostructure
  • Models for predicting interactions of nanoparticles with macromolecules
  • (Quantitative) Structure-Property Relationships models for physical-chemical properties of nanoparticles
  • (Quantitative) Structure-Activity Relationships models for nanoparticles
  • Chemoinformatics methods for supporting grouping of nanomaterials
  • Chemoinformatics algorithms of read-across
  • Application of QSPR/QSAR models in developing Adverse Outcome Pathways for nanomaterials
  • Application of QSPR/QSAR models for risk assessment of nanotechnology


Submission Procedure
Researchers and practitioners are invited to submit papers for this special theme issue on QSPR in Nanotechnology on or before March 31st, 2017. All submissions must be original and may not be under review by another publication. INTERESTED AUTHORS SHOULD CONSULT THE JOURNAL’S GUIDELINES FOR MANUSCRIPT SUBMISSIONS at http://www.igi-global.com/publish/contributor-resources/before-you-write/. All submitted papers will be reviewed on a double-blind, peer review basis. Papers must follow APA style for reference citations.

All submissions and inquiries should be directed to the attention of:
Agnieszka Gajewicz and Tomasz Puzyn
Guest Editors
International Journal of Quantitative Structure-Property Relationships (IJQSPR)
E-mail: a.gajewicz@qsar.eu.org; t.puzyn@qsar.eu.org