Bookedited by Brad Reisfeld, Arthur N. Mayeno.
Contents:
V. 1. What is computational toxicology? / Brad Reisfeld and Arthur N. Mayeno. Computational toxicology : application in environmental chemicals / Yu-Mei Tan [and others] Role of computational methods in pharmaceutical sciences / Sandhya Kortagere, Markus Lill, and John Kerrigan. Best practices in mathematical modeling / Lisette G. de Pillis and Ami E. Radunskaya. Tools and techniques / Arthur N. Mayeno and Brad Reisfeld. Prediction of physicochemical properties / John C. Dearden. Informing mechanistic toxicology with computational molecular models / Michael R. Goldsmith [and others] Chemical structure representations and applications in computational toxicity / Muthukumarasamy Karthikeyan and Renu Vyas. Accessing and using chemical property databases / Janna Hastings, Zara Josephs, and Christoph Steinbeck. Accessing, using, and creating chemical property databases for computational toxicology modeling / Antony J. Williams [and others] Molecular dynamics / Xiaolin Cheng and Ivaylo Ivanov. Introduction to pharmacokinetics in clinical toxicology / Pavan Vajjah, Geoffrey K. Isbister, and Stephen B. Duffull. Modeling of absorption / Walter S. Woltosz, Michael B. Bolger, and Viera Lukacova. Prediction of pharmacokinetic parameters / A.K. Madan and Harish Dureja. Ligand- and structure-based pregnane X receptor models / Sandhya Kortagere, Matthew D. Krasowski, and Sean Ekins. Non-compartmental analysis / Johan Gabrielsson and Daniel Weiner. Compartmental modeling in the analysis of biological systems / James B. Bassingthwaighte [and others] Physiologically based pharmacokinetic/toxicokinetic modeling / Jerry L. Campbell [and others] Interspecies extrapolation / Elaina M. Kenyon. Population effects and variability / Jean Lou Dorne [and others] Mechanism-based pharmacodynamic modeling / Melanie A. Felmlee, Marilyn E. Morris, and Donald E. Mager
v. 2. Methods for building QSARs / James Devillers. Accessing and using chemical databases / Nikolai Nikolov [and others] From QSAR to QSIIR : searching for enhanced computational toxicology models / Hao Zhu. Mutagenicity, carcinogenicity, and other end points / Romualdo Benigni [and others] Classification models for safe drug molecules / A.K. Madan, Sanjay Bajaj, and Harish Dureja. QSAR and metabolic assessment tools in the assessment of genotoxicity / Andrew P. Worth, Silvia Lapenna, and Rositsa Serafimova. Gene expression networks / Reuben Thomas and Christopher J. Portier. Construction of cell type-specific logic models of signaling networks using CellNOpt / Melody K. Morris, Ioannis Melas, and Julio Saez-Rodriguez. Regulatory networks / Gilles Bernot, Jean-Paul Comet, and Christine Risso-de Faverney. Computational reconstruction of metabolic networks from KEGG / Tingting Zhou. Biomarkers / Harmony Larson [and others] Biomonitoring-based environmental public health indicators / Andrey I. Egorov, Dafina Dalbokova, and Michal Krzyzanowski. Modeling for regulatory purposes (risk and safety assessment) / Hisham El-Masri. Developmental toxicity prediction / Raghuraman Venkatapathy and Nina Ching Y. Wang. Predictive computational toxicology to support drug safety assessment / Luis G. Valerio Jr. Developing a practical toxicogenomics data analysis system utilizing open-source software / Takehiro Hirai and Naoki Kiyosawa. Systems toxicology from genes to organs / John Jack, John Wambaugh, and Imran Shah. Agent-based models of cellular systems / Nicola Cannata [and others] Linear algebra / Kenneth Kuttler. Ordinary differential equations / Jiří Lebl. On the development and validation of QSAR models / Paola Gramatica. Principal components analysis / Detlef Groth [and others] Partial least squares methods : partial least squares correlation and partial least square regression / Hervé Abdi and Lynne J. Williams. Maximum likelihood / Shuying Yang and Daniela De Angelis. Bayesian inference / Frederic Y. Bois.