Advances in QSAR Modeling: Applications in Pharmaceutical, Chemical, Food, Agricultural and Environmental Sciences

Front Matter....Pages i-x
Front Matter....Pages 1-1
Towards the Revival of Interpretable QSAR Models....Pages 3-55
The Use of Topological Indices in QSAR and QSPR Modeling....Pages 57-88
Which Performance Parameters Are Best Suited to Assess the Predictive Ability of Models?....Pages 89-104
Front Matter....Pages 105-105
Structural, Physicochemical and Stereochemical Interpretation of QSAR Models Based on Simplex Representation of Molecular Structure....Pages 107-147
The Maximum Common Substructure (MCS) Search as a New Tool for SAR and QSAR....Pages 149-165
Generative Topographic Mapping Approach to Chemical Space Analysis....Pages 167-199
Front Matter....Pages 201-201
On Applications of QSARs in Food and Agricultural Sciences: History and Critical Review of Recent Developments....Pages 203-302
Quantitative Structure-Epigenetic Activity Relationships....Pages 303-338
QSAR/QSPR Modeling in the Design of Drug Candidates with Balanced Pharmacodynamic and Pharmacokinetic Properties....Pages 339-384
Strategy for Identification of Nanomaterials’ Critical Properties Linked to Biological Impacts: Interlinking of Experimental and Computational Approaches....Pages 385-424
In Silico Approaches for the Prediction of In Vivo Biotransformation Rates....Pages 425-451
Development of Monte Carlo Approaches in Support of Environmental Research....Pages 453-469
Environmental Toxicity of Pesticides, and Its Modeling by QSAR Approaches....Pages 471-501
Counter-Propagation Artificial Neural Network Models for Prediction of Carcinogenicity of Non-congeneric Chemicals for Regulatory Uses....Pages 503-527
Big Data in Structure-Property Studies—From Definitions to Models....Pages 529-552
Back Matter....Pages 553-555