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QSAR (Biochemistry) --- Statistical methods.

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Drugs --- QSAR (Biochemistry). --- Quantum biochemistry. --- Quantum pharmacology. --- Design. --- QSAR (Biochemistry)

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Biomolecules --- Drugs --- QSAR (Biochemistry) --- Computer simulation --- Design

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Advances in Drug Research, Volume 22 focuses on the concepts and facts of drug research. This book is divided into four chapters. Chapter 1 discusses the use of atomic properties and atom-centered indices in QSAR models, while Chapter 2 describes the pharmacokinetics of peptides and proteins. The nuclear receptors, emphasizing the aspects of molecular and genomic pharmacology are elaborated in Chapter 3. The last chapter covers the medicinal chemistry of a vast group of agents acting on nuclear receptors. This publication is valuable to drug researchers and students interested in advances in d

Drugs --- Research. --- STEROIDS --- CHEMISTRY --- QSAR --- DRUG QSAR PROBLEMS --- PEPTIDES --- PHARMACOKINETICS --- PROTEINS --- GENOMIC PHARMACOLOGY --- MEMBRANAL RECEPTORS --- PHARMACOLOGY --- NUCLEAR RECEPTORS

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Tens of thousands of chemicals are released into the environment every day. High-throughput screening (HTS) has offered a more efficient and cost-effective alternative to traditional toxicity tests that can profile these chemicals for potential adverse effects with the aim to prioritize a manageable number for more in depth testing and to provide clues to mechanism of toxicity. The Tox21 program, a collaboration between the National Institute of Environmental Health Sciences (NIEHS)/National Toxicology Program (NTP), the U.S. Environmental Protection Agency’s (EPA) National Center for Computational Toxicology (NCCT), the National Institutes of Health (NIH) National Center for Advancing Translational Sciences (NCATS), and the U.S. Food and Drug Administration (FDA), has generated quantitative high-throughput screening (qHTS) data on a library of 10K compounds, including environmental chemicals and drugs, against a panel of nuclear receptor and stress response pathway assays during its production phase (phase II). The Tox21 Challenge, a worldwide modeling competition, was launched that asks a “crowd” of researchers to use these data to elucidate the extent to which the interference of biochemical and cellular pathways by compounds can be inferred from chemical structure data. In the Challenge participants were asked to model twelve assays related to nuclear receptor and stress response pathways using the data generated against the Tox21 10K compound library as the training set. The computational models built within this Challenge are expected to improve the community’s ability to prioritize novel chemicals with respect to potential concern to human health. This research topic presents the resulting computational models with good predictive performance from this Challenge.

stress response --- predictive model --- QSAR --- HTS --- nuclear receptor --- in vitro assay --- Tox21 --- stress response --- predictive model --- QSAR --- HTS --- nuclear receptor --- in vitro assay --- Tox21