Manual Handbook of Chemoinformatics Algorithms (Chapman & Hall/CRC Mathematical and Computational Biology)

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Can the pharmaceutical industry reduce attrition rates? Nature Reviews Drug Discovery, 3 , Kovatcheva, A.

Handbook of Chemoinformatics Algorithms - Jean-Loup Faulon, Andreas Bender - Google книги

QSAR modeling of datasets with enantioselective compounds using chirality sensitive molecular descriptors. Kubat, M. Addressing the curse of imbalanced training sets: One sided selection. San Francisco: Morgan Kaufmann. Kubinyi, H.


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Journal of Medicinal Chemistry, 41 , Liu, T. BindingDB: A web-accessible database of experimentally determined protein-ligand binding affinities. Nucleic Acids Research, 35 , D—D Maggiora, G. On outliers and activity cliffs—why QSAR often disappoints. Journal of Medicinal Chemistry, 46 , Mayer, P. Can highly hydrophobic organic substances cause aquatic baseline toxicity and can they contribute to mixture toxicity? McGregor, M. Journal of Chemical Information and Computer Science, 37 , SYMYX technologies. Medina-Franco, J.

Quantitative structure-activity relationship analysis of pyridinone HIV-1 reverse transcriptase inhibitors using the k nearest neighbor method and QSAR-based database mining. Journal of Computer-Aided Molecular Design, 19 , Muster, W. Computational toxicology in drug development.

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Drug Discovery Today, 13 , Netzeva, T. QSARs for the aquatic toxicity of aromatic aldehydes from Tetrahymena data. Chemosphere, 61 , Comparison of the applicability domain of a quantitative structure-activity relationship for estrogenicity with a large chemical inventory. Neural Networks. Neural networks in QSAR and drug design. San Diego: Academic.


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Nikolova-Jeliazkova, N. Olah, M. Schreiber, T. Weiss Eds. Weinheim: Wiley-VCH. Oloff, S.

Journal of Medicinal Chemistry, 48 , Oprea, T. Target, chemical and bioactivity databases — integration is key. Drug Discovery Today, 3 , — Organisation for Economic and Co-operation Development. Park, M. The status of in vitro toxicity studies in the risk assessment of nanomaterials. Nanomedicine London, England , 4 , Pastor, M.

Peterson, Y. A novel protein geranylgeranyltransferase-I inhibitor with high potency, selectivity, and cellular activity. Discovery of geranylgeranyltransferase-I inhibitors with novel scaffolds by the means of quantitative structure-activity relationship modeling, virtual screening, and experimental validation. Journal of Medicinal Chemistry, 52 , Piersma, A. Quantitative extrapolation of in vitro whole embryo culture embryotoxicity data to developmental toxicity in vivo using the benchmark dose approach. Toxicological Sciences, , Quinlan, J. San Mateo: Morgan Kaufmann.

Random Forests. Riley, R.


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Robinson, D. Self-organizing molecular field analysis: A tool for structure-activity studies. Saliner, A. Prediction of estrogenicity: Validation of a classification model. Salt, D. The use of artificial neural networks in QSAR. Pesticide Science, 36 , Schirmer, K. Developing a list of reference chemicals for testing alternatives to whole fish toxicity tests. Aquatic Toxicology, 90 , Schrodinger Software. Schultz, T.

Handbook of Chemoinformatics Algorithms

Structure-toxicity relationships for benzenes evaluated with Tetrahymena pyriformis. Chemical Research in Toxicology, 12 , Development and evaluation of QSARs for ecotoxic endpoints: The benzene response-surface model for Tetrahymena toxicity. Livingstone Eds. Population growth impairment of sulfur-containing compounds to Tetrahymena pyriformis. Environmental Toxicology, 16 , Structure-toxicity relationships for aliphatic chemicals evaluated with Tetrahymena pyriformis. Chemical Research in Toxicology, 15 , Structure-toxicity relationships for the effects to Tetrahymena pyriformis of aliphatic, carbonyl-containing, alpha, beta-unsaturated chemicals.

Toxicity to Tetrahymena and abiotic thiol reactivity of aromatic isothiocyanates. Cell Biology and Toxicology, 21 , Assessing applicability domains of toxicological QSARs: Definition, confidence in predicted values, and the role of mechanisms of action. Sebti, S. Farnesyltransferase and geranylgeranyltransferase I inhibitors in cancer therapy: Important mechanistic and bench to bedside issues. Expert Opinion on Investigational Drugs, 9 , Sedykh, A.

Publications

Environmental Health Perspect, In press. Shen, M. Quantitative structure-activity relationship analysis of functionalized amino acid anticonvulsant agents using k nearest neighbor and simulated annealing PLS methods. Journal of Medicinal Chemistry, 45 , Application of predictive QSAR models to database mining: Identification and experimental validation of novel anticonvulsant compounds. Journal of Medicinal Chemistry, 47 , Sisay, M. Structural interpretation of activity cliffs revealed by systematic analysis of structure-activity relationships in analog series. Journal of Chemical Information and Modeling, 49 , Sjostrom, M.

Estimation of human blood LC50 values for use in modeling of in vitro-in vivo data of the ACuteTox project. Toxicology In Vitro, 22 , Smola, A. Tutorial on support vector regression. Snyder, R. An update on the genotoxicity and carcinogenicity of marketed pharmaceuticals with reference to in silico predictivity. Environmental and Molecular Mutagenesis, 50 , Stoner, C. Implementation of an ADME enabling selection and visualization tool for drug discovery. Journal of Pharmaceutical Sciences, 93 , Stouch, T.

Tetko, I. Drug Discovery Today, 11 , The Foundations of Cost-sensitive Learning. Thomas, C. The pilot phase of the NIH chemical genomics center. Current Topics in Medicinal Chemistry, 9 , Todeschini, R. Handbook of molecular descriptors. Sybyl-X 1. Tropsha, A. Application of predictive QSAR models to database mining. Oprea Ed. Predictive QSAR modeling workflow, model applicability domains, and virtual screening.