Advances in QSAR Modeling

Part I. Theory

1. Towards the Revival of Interpretable QSAR Models
Watshara Shoombuatong, Philip Prathipati, Wiwat Owasirikul, Apilak Worachartcheewan, Saw Simeon, Nuttapat Anuwongcharoen, Jarl E. S. Wikberg, Chanin Nantasenamat

2. The Use of Topological Indices in QSAR and QSPR Modeling
John C. Dearden

3. Which Performance Parameters Are Best Suited to Assess the Predictive Ability of Models?
Károly Héberger, Anita Rácz, Dávid Bajusz

Part II. Methods

4. Structural, Physicochemical and Stereochemical Interpretation of QSAR Models Based on Simplex Representation of Molecular Structure
P. Polishchuk, E. Mokshyna, A. Kosinskaya, A. Muats, M. Kulinsky, O. Tinkov, L. Ognichenko, T. Khristova, A. Artemenko, V. Kuz’min

5. The Maximum Common Substructure (MCS) Search as a New Tool for SAR and QSAR
Azadi Golbamaki, Alessio Mauro Franchi, Giuseppina Gini

6. Generative Topographic Mapping Approach to Chemical Space Analysis
Dragos Horvath, Gilles Marcou, Alexandre Varnek

Part III. Applications

7. On Applications of QSARs in Food and Agricultural Sciences: History and Critical Review of Recent Developments
Supratik Kar, Kunal Roy, Jerzy Leszczynski

8. Quantitative Structure-Epigenetic Activity Relationships
Mario Omar García-Sánchez, Maykel Cruz-Monteagudo, José L. Medina-Franco

9. QSAR/QSPR Modeling in the Design of Drug Candidates with Balanced Pharmacodynamic and Pharmacokinetic Properties
George Lambrinidis, Fotios Tsopelas, Costas Giaginis, Anna Tsantili-Kakoulidou

10. Strategy for Identification of Nanomaterials’ Critical Properties Linked to Biological Impacts: Interlinking of Experimental and Computational Approaches
Iseult Lynch, Antreas Afantitis, Georgios Leonis, Georgia Melagraki, Eugenia Valsami-Jones

11. In Silico Approaches for the Prediction of In Vivo Biotransformation Rates
Ester Papa, Jon A. Arnot, Alessandro Sangion, Paola Gramatica

12. Development of Monte Carlo Approaches in Support of Environmental Research
Alla P. Toropova, Andrey A. Toropov, Emilio Benfenati, Robert Rallo, Danuta Leszczynska, Jerzy Leszczynski

13. Environmental Toxicity of Pesticides, and Its Modeling by QSAR Approaches
Mabrouk Hamadache, Abdeltif Amrane, Othmane Benkortbi, Salah Hanini, Latifa Khaouane, Cherif Si Moussa

14. Counter-Propagation Artificial Neural Network Models for Prediction of Carcinogenicity of Non-congeneric Chemicals for Regulatory Uses
N. Fjodorova, M. Novic, S. Zuperl, K. Venko

15. Big Data in Structure-Property Studies—From Definitions to Models
Jaroslaw Polanski

Avainsanat: Chemistry, Theoretical and Computational Chemistry, Pharmaceutical Sciences/Technology, Environmental Chemistry, Food Science, Medicinal Chemistry, Agriculture