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[bk02] M. Böhm and G. Klebe, Development of New Hydrogen-Bond Descriptors and Their Application to Comparative Molecular Field Analyses, J. Med. Chem., 45, 1585-1597, 2002.

[bmv84] P. Broto, G. Moreau, and C. Vandycke, Molecular Structures: Perception, Autocorrelation Descriptor and SAR Studies, Eur. J. Med. Chem., 19, 66-70, 1984.

[bs93] B. L. Bush and R. P. Sheridan, PATTY: A Programmable Atom Typer and Language for Automatic Classification of Atoms in Molecular Databases, J. Chem. Inf. Comput. Sci., 33, 756-762, 1993.

[clr98] T. Cormen, C. Leiserson, and R. L. Rivest, 0-262-03141-8, MIT-Press, Introduction to Algorithms, 1998.

[dl93] A. N. Davies and P. Lampen, JCAMP-DX for NMR, Appl. Spec., 47, 1093-1099, 1993.

[dw88] R. S. Mc Donald and P. A. Wilks, JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form, Appl. Spec., 42, 151-162, 1988.

[ers00] P. Ertl, B. Rohde, and P. Selzer, Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties, J. Med. Chem., 43, 3714-3717, 2000.

[fig96] J. Figueras, Ring Perception Using Breadth-First Search, J. Chem. Inf. Comput. Sci., 36, 986-991, 1996.

[fwz04] H. Fröhlich, J. K. Wegner, and A. Zell, Towards Optimal Descriptor Subset Selection with Support Vector Machines in Classification and Regression, QSAR Comb. Sci., 23, 311-318, 2004.

[gas88] J. Gasteiger, 0-387-503676, Springer Verlag, Empirical Methods for the Calculation of Physicochemical Data of Organic Compounds.

[gas95] J. Gasteiger, Keyword Reference Manual for Gasteiger Clear Text Files.

[gbt02] A. Golbraikh, D. Bonchev, and A. Tropsha, Novel Z/E-Isomerism Descriptors Derived from Molecular Topology and Their Application to QSAR Analysis, J. Chem. Inf. Comput. Sci., 42, 769-787, 2002.

[ghhjs91] J. Gasteiger, B. M. Hendriks, P. Hoever, C. Jochum, and H. Somberg, JCAMP-CS: A Standard Format for Chemical Structure Information in Computer Readable Form, Appl. Spec., 45, 4-11, 1991.

[gm78] J. Gasteiger and M. Marsili, A New Model for Calculating Atomic Charges in Molecules, Tetrahedron Lett., ?, 3181-3184, 1978.

[gt03] A. Golbraikh and A. Tropsha, QSAR Modeling Using Chirality Descriptors Derived from Molecular Topology, J. Chem. Inf. Comput. Sci., 42, 144-154, 2003.

[gxsb00] L. Xue, F. L. Stahura, J. W. Godden, and J. Bajorath, Searching for molecules with similar biological activity: analysis by fingerprint profiling, Pac. Symp. Biocomput., 8, 566-575, 2000.

[lhdl94] P. Lampen, H. Hillig, A. N. Davies, and M. Linscheid, JCAMP-DX for Mass Spectrometry, Appl. Spec., 48, 1545-1552, 1994.

[ml91] E. C. Meng and R. A. Lewis, {D}etermination of {M}olecular {T}opology and {A}tomic {H}ybridisation {S}tates from {H}eavy {A}tom {C}oordinates, J. Comp. Chem., 12, 891-898, 1991.

[mor65] H. L. Morgan, The Generation of a Unique Machine Description for Chemical Structures - A Technique Developed at Chemical Abstracts Service, J. Chem. Doc., 5, 107-113, 1965.

[mr99] P. Murray-Rust and H. S. Rzepa, Chemical Markup, XML, and the Worldwide Web. 1. Basic Principles, J. Chem. Inf. Comput. Sci., 39, 928-942, 1999.

[mr01a] P. Murray-Rust and H. S. Rzepa, Chemical Markup, XML and the World-Wide Web. 2. Information Objects and the CMLDOM, J. Chem. Inf. Comput. Sci., 41, ?-?, 2001.

[mr01b] G. V. Gkoutos, P. Murray-Rust, H. S. Rzepa, and M. Wright, Chemical markup, XML, and the world-wide web. 3. toward a signed semantic chemical web of trust, J. Chem. Inf. Comput. Sci., 41, 1295-1300, 2001.

[msg99] M. C. Hemmer, V. Steinhauer, and J. Gasteiger, Deriving the 3D Structure of Organic Molecules from their Infrared Spectra, Vibrat. Spect., 19, 63-67, 1999.

[sdf] Inc. MDL Information Systems, Structured Data File format.

[smarts] Inc. Daylight Chemical Information Systems, Smiles ARbitrary Target Specification (SMARTS).

[smiles] Inc. Daylight Chemical Information Systems, Simplified Molecular Input Line Entry System (SMILES).

[tc00] R. Todeschini and V. Consonni, 3-52-29913-0, Wiley-VCH, Handbook of Molecular Descriptors.

[wc99] S. A. Wildman and G. M. Crippen, Prediction of Physicochemical Parameters by Atomic Contributions, J. Chem. Inf. Comput. Sci., 39, 868-873, 1999.

[wei88] D. Weinenger, SMILES: a Chemical Language for Information Systems. 1. Introduction to Methodology and Encoding Rules, J. Chem. Inf. Comput. Sci., 28, 31-36, 1988.

[wei89] D. Weinenger, SMILES 2: Algorithm for Generation of Unique SMILES Notation, J. Chem. Inf. Comput. Sci., 29, 97-101, 1989.

[wil01] E. L. Willighagen, Processing CML Conventions in Java, Internet Journal of Chemistry, 4, 4, 2001.

[wy96] W. P. Walters and S. H. Yalkowsky, ESCHER-A Computer Program for the Determination of External Rotational Symmetry Numbers from Molecular Topology, J. Chem. Inf. Comput. Sci., 36, 1015-1017, 1996.

[wz03] J. K. Wegner and A. Zell, Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method, J. Chem. Inf. Comput. Sci., 43, 1077-1084, 2003.

[wfz04a] J. K. Wegner, H. Froehlich, and A. Zell, Feature Selection for Descriptor based Classification Models. 1. Theory and GA-SEC Algorithm, J. Chem. Inf. Comput. Sci., 44, 921-930, 2004.

[wfz04b] J. K. Wegner, H. Froehlich, and A. Zell, Feature Selection for Descriptor based Classification Models. 2. Human Intestinal Absorption, J. Chem. Inf. Comput. Sci., 44, 931-939, 2004.

[zup89] J. Zupan, 0-471-92173-4, Wiley-VCH, Algorithms for Chemists.

Last changes: 08.12.2010, 16:49 CET (UTC/GMT +1 hour) wegner.
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