Quantitative Structure-activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment

Chemistry, pharmaceutical technology, and other researchers from around the world present 15 chapters detailing recent advancements in quantitative structure-activity relationships (QSAR) and their application to drug development, predictive toxicology, and chemical risk analysis. They discuss QSAR principles and tools; novel descriptors, including extended topochemical atom indices and their application to quantitative structure-activity/property/toxicity studies, multivariate image analysis descriptors for QSAR as applied to trypanosomiasis, and conceptual density functional theory-based descriptors; the role of applicability domain of QSAR models; applications to modeling antioxidants; and the modeling of drug candidates, including studies of bacterial efflux pump inhibitors, methods for tuberculosis, applications to hepatitis C inhibitors and cholinesterase inhibitors for the treatment of Alzheimer's disease, and the design of nonsteroidal aromatase inhibitors using QSAR and receptor-based approaches for breast cancer. They also cover the application of computational techniques in environmental exposure assessment; approaches for the prediction of environmental toxicity of nanomaterials and predictive quantitative nano-structure activity relationship models for the risk assessment of nanomaterials; and a freeware tool for QSAR model development. Annotation c2015 Ringgold, Inc., Portland, OR (protoview.com)