Advances in QSAR Modeling

Chapter 1 Towards the Revival of Interpretable QSAR Models

Chapter 2 The Use of Topological Indices in QSAR and QSPR Modeling

Chapter 3 Which Performance Parameters Are Best Suited to Assess the Predictive Ability of Models?

Chapter 4 Structural, Physicochemical and Stereochemical Interpretation of QSAR Models Based on Simplex Representation of Molecular Structure

Chapter 5 The Maximum Common Substructure (MCS) Search as a New Tool for SAR and QSAR

Chapter 6 Generative Topographic Mapping Approach to Chemical Space Analysis

Chapter 7 On Applications of QSARs in Food and Agricultural Sciences: History and Critical Review of Recent Developments

Chapter 8 Quantitative Structure-Epigenetic Activity Relationships

Chapter 9 QSAR/QSPR Modeling in the Design of Drug Candidates with Balanced Pharmacodynamic and Pharmacokinetic Properties

Chapter 10 Strategy for Identification of Nanomaterials’ Critical Properties Linked to Biological Impacts: Interlinking of Experimental and Computational Approaches

Chapter 11 In Silico Approaches for the Prediction of In Vivo Biotransformation Rates

Chapter 12 Development of Monte Carlo Approaches in Support of Environmental Research

Chapter 13 Environmental Toxicity of Pesticides, and Its Modeling by QSAR Approaches

Chapter 14 Counter-Propagation Artificial Neural Network Models for Prediction of Carcinogenicity of Non-congeneric Chemicals for Regulatory Uses

Chapter 15 Big Data in Structure-Property Studies—From Definitions to Models