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QSAR Models Using a Large Diverse Set of Estrogens
Shi, Leming M, Fang, Hong, Tong, Weida, Wu, Jie, Perkins, Roger, Blair, Robert M, Branham, William S, Dial, Stacy L, Moland, Carrie L, Sheehan, Daniel M
Published in Journal of Chemical Information and Computer Sciences (01.01.2001)
Published in Journal of Chemical Information and Computer Sciences (01.01.2001)
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MS-WHIM Scores for Amino Acids: A New 3D-Description for Peptide QSAR and QSPR Studies
Zaliani, A, Gancia, E
Published in Journal of Chemical Information and Computer Sciences (25.05.1999)
Published in Journal of Chemical Information and Computer Sciences (25.05.1999)
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Retrieval of Crystallographically-Derived Molecular Geometry Information
Bruno, Ian J, Cole, Jason C, Kessler, Magnus, Luo, Jie, Motherwell, W. D. Sam, Purkis, Lucy H, Smith, Barry R, Taylor, Robin, Cooper, Richard I, Harris, Stephanie E, Orpen, A. Guy
Published in Journal of Chemical Information and Computer Sciences (01.11.2004)
Published in Journal of Chemical Information and Computer Sciences (01.11.2004)
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Random Forest: A Classification and Regression Tool for Compound Classification and QSAR Modeling
Svetnik, Vladimir, Liaw, Andy, Tong, Christopher, Culberson, J. Christopher, Sheridan, Robert P, Feuston, Bradley P
Published in Journal of Chemical Information and Computer Sciences (01.11.2003)
Published in Journal of Chemical Information and Computer Sciences (01.11.2003)
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Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis
Zhu, Hao, Tropsha, Alexander, Fourches, Denis, Varnek, Alexandre, Papa, Ester, Gramatica, Paola, Öberg, Tomas, Dao, Phuong, Cherkasov, Artem, Tetko, Igor V.
Published in Journal of chemical information and modeling (01.04.2008)
Published in Journal of chemical information and modeling (01.04.2008)
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Time-Resolved Step-Scan FT-IR Spectroscopy: Focus on Multivariate Curve Resolution
Ruckebusch, C, Duponchel, L, Sombret, B, Huvenne, J. P, Saurina, J
Published in Journal of Chemical Information and Computer Sciences (01.11.2003)
Published in Journal of Chemical Information and Computer Sciences (01.11.2003)
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MM-GB/SA Rescoring of Docking Poses in Structure-Based Lead Optimization
Guimarães, Cristiano R. W., Cardozo, Mario
Published in Journal of chemical information and modeling (01.05.2008)
Published in Journal of chemical information and modeling (01.05.2008)
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Reoptimization of MDL Keys for Use in Drug Discovery
Durant, Joseph L, Leland, Burton A, Henry, Douglas R, Nourse, James G
Published in Journal of Chemical Information and Computer Sciences (01.11.2002)
Published in Journal of Chemical Information and Computer Sciences (01.11.2002)
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The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics
Steinbeck, Christoph, Han, Yongquan, Kuhn, Stefan, Horlacher, Oliver, Luttmann, Edgar, Willighagen, Egon
Published in Journal of Chemical Information and Computer Sciences (01.03.2003)
Published in Journal of Chemical Information and Computer Sciences (01.03.2003)
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Quantifying the Relationships among Drug Classes
Hert, Jérôme, Keiser, Michael J., Irwin, John J., Oprea, Tudor I., Shoichet, Brian K.
Published in Journal of chemical information and modeling (01.04.2008)
Published in Journal of chemical information and modeling (01.04.2008)
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Virtual Screening Using Protein−Ligand Docking: Avoiding Artificial Enrichment
Verdonk, Marcel L, Berdini, Valerio, Hartshorn, Michael J, Mooij, Wijnand T. M, Murray, Christopher W, Taylor, Richard D, Watson, Paul
Published in Journal of Chemical Information and Computer Sciences (01.05.2004)
Published in Journal of Chemical Information and Computer Sciences (01.05.2004)
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