Computational Toxicology

Front Matter ....Pages i-xvi
Front Matter ....Pages 1-1
 Molecular Descriptors for Structure–Activity Applications: A Hands-On Approach  (Francesca Grisoni, Davide Ballabio, Roberto Todeschini, Viviana Consonni)....Pages 3-53
 The OECD QSAR Toolbox Starts Its Second Decade  (Terry W. Schultz, Robert Diderich, Chanita D. Kuseva, Ovanes G. Mekenyan)....Pages 55-77
 QSAR: What Else?  (Giuseppina Gini)....Pages 79-105
 (Q)SARs as Adaptations to REACH Information Requirements  (Toni Alasuvanto, Andrea Gissi, Tomasz Sobanski, Panagiotis Karamertzanis, Mike Rasenberg)....Pages 107-115
Front Matter ....Pages 117-117
 Machine Learning Methods in Computational Toxicology  (Igor I. Baskin)....Pages 119-139
 Applicability Domain: A Step Toward Confident Predictions and Decidability for QSAR Modeling  (Supratik Kar, Kunal Roy, Jerzy Leszczynski)....Pages 141-169
 Molecular Similarity in Computational Toxicology  (Matteo Floris, Stefania Olla)....Pages 171-179
 Molecular Docking for Predictive Toxicology  (Daniela Trisciuzzi, Domenico Alberga, Francesco Leonetti, Ettore Novellino, Orazio Nicolotti, Giuseppe F. Mangiatordi)....Pages 181-197
 Criteria and Application on the Use of Nontesting Methods within a Weight of Evidence Strategy  (Anna Lombardo, Giuseppa Raitano, Domenico Gadaleta, Emilio Benfenati)....Pages 199-218
 Characterization and Management of Uncertainties in Toxicological Risk Assessment: Examples from the Opinions of the European Food Safety Authority  (Alberto Mantovani)....Pages 219-229
Front Matter ....Pages 231-231
 Computational Toxicology and Drug Discovery  (Catrin Hasselgren, Glenn J. Myatt)....Pages 233-244
 Approaching Pharmacological Space: Events and Components  (Giulio Vistoli, Alessandro Pedretti, Angelica Mazzolari, Bernard Testa)....Pages 245-274
 Computational Toxicology Methods in Chemical Library Design and High-Throughput Screening Hit Validation  (Kirk E. Hevener)....Pages 275-285
 Enalos Suite: New Cheminformatics Platform for Drug Discovery and Computational Toxicology  (Dimitra-Danai Varsou, Spyridon Nikolakopoulos, Andreas Tsoumanis, Georgia Melagraki, Antreas Afantitis)....Pages 287-311
 Ion Channels in Drug Discovery and Safety Pharmacology  (Paola Imbrici, Orazio Nicolotti, Francesco Leonetti, Diana Conte, Antonella Liantonio)....Pages 313-326
 Computational Approaches in Multitarget Drug Discovery  (Luciana Scotti, Hamilton Mitsugu Ishiki, Marcelo Cavalcante Duarte, Tiago Branquinho Oliveira, Marcus T. Scotti)....Pages 327-345
 Nanoformulations for Drug Delivery: Safety, Toxicity, and Efficacy  (Antonio Lopalco, Nunzio Denora)....Pages 347-365
 Toxicity Potential of Nutraceuticals  (Ramesh C. Gupta, Ajay Srivastava, Rajiv Lall)....Pages 367-394
 Impact of Pharmaceuticals on the Environment: Risk Assessment Using QSAR Modeling Approach  (Supratik Kar, Kunal Roy, Jerzy Leszczynski)....Pages 395-443
Front Matter ....Pages 445-445
 (Q)SAR Methods for Predicting Genotoxicity and Carcinogenicity: Scientific Rationale and Regulatory Frameworks  (Cecilia Bossa, Romualdo Benigni, Olga Tcheremenskaia, Chiara Laura Battistelli)....Pages 447-473
 Stem Cell-Based Methods to Predict Developmental Chemical Toxicity  (Hiroki Takahashi, Xian-Yang Qin, Hideko Sone, Wataru Fujibuchi)....Pages 475-483
 Predicting Chemically Induced Skin Sensitization by Using In Chemico / In Vitro Methods  (Laura H. Rossi, Janine Ezendam)....Pages 485-504
 Hepatotoxicity Prediction by Systems Biology Modeling of Disturbed Metabolic Pathways Using Gene Expression Data  (Oriol López-Massaguer, Manuel Pastor, Ferran Sanz, Pablo Carbonell)....Pages 505-518
 Nontest Methods to Predict Acute Toxicity: State of the Art for Applications of In Silico Methods  (Ronan Bureau)....Pages 519-534
 Predictive Systems Toxicology  (Narsis A. Kiani, Ming-Mei Shang, Hector Zenil, Jesper Tegner)....Pages 535-557
 Chemoinformatic Approach to Assess Toxicity of Ionic Liquids  (Anita Sosnowska, Anna Rybinska-Fryca, Maciej Barycki, Karolina Jagiello, Tomasz Puzyn)....Pages 559-571
 Prediction of Biochemical Endpoints by the CORAL Software: Prejudices, Paradoxes, and Results  (Andrey A. Toropov, Alla P. Toropova, Alessandra Roncaglioni, Emilio Benfenati)....Pages 573-583
Back Matter ....Pages 585-587