Article (bk02), M. Böhm & G. Klebe, Development of New Hydrogen--Bond Descriptors and Their Application to Comparative Molecular Field Analyses , J. Med. Chem., 2002 , 45 , 1585-1597. Article (bmv84), P. Broto; G. Moreau & C. Vandycke, Molecular Structures: Perception, Autocorrelation Descriptor and SAR Studies , Eur. J. Med. Chem., 1984 , 19 , 66-70. Book (br90), D. Bonchev & D. H. Rouvray, D. Bonchev & D. H. Rouvray (ed.), Chemical Graph Theory: Introduction and Fundamentals , Gordon and Breach Science Publishers, 1990 , 1. Article (bs93), B.L.Bush & R.P.Sheridan, PATTY: A Programmable Atom Typer and Language for Automatic Classification of Atoms in Molecular Databases. , J. Chem. Inf. Comput. Sci., 1993 , 33 , 756-762. Inbook (clr98bfs), T. H. Cormen; C. E. Leiserson & R. L. Rivest, Introduction to Algorithms , 23.2, MIT--Press, 1998 , 469-477. Inbook (clr98complexity), T. H. Cormen; C. E. Leiserson & R. L. Rivest, Introduction to Algorithms , 2, MIT--Press, 1998 , 23-41. Inbook (clr98dfs), T. H. Cormen; C. E. Leiserson & R. L. Rivest, Introduction to Algorithms , 23.3, MIT--Press, 1998 , 477-483. Incollection (dhl90), A.N. Davies; H. Hilling & M. Linscheid, J. Gasteiger (ed.), JCAMP--DX, a standard ? , Springer--Verlag, 1990 , 147-156. Article (dl93), A. N. Davies & P. Lampen, JCAMP--DX for NMR , Appl. Spec., 1993 , 47 , 1093-1099. Article (dw88), R. S. Mc Donald & Paul A. Wilks, JCAMP--DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form , Appl. Spec., 1988 , 42 , 151-162 . Article (ers00), P. Ertl; B. Rohde & 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. 2000, 43, 3714-3717, 2000 , 43 , 3714-3717. Article (fig96), J. Figueras, Ring Perception Using Breadth--First Search , J. Chem. Inf. Comput. Sci., 1996 , 36 , 986-991. Article (ghhjs91), J. Gasteiger; B. M. P. Hendriks; P. Hoever; C. Jochum & H. Somberg, JCAMP--CS: A Standard Format for Chemical Structure Information in Computer Readable Form , Appl. Spec., 1991 , 45 , 4-11. Article (gm78), J. Gasteiger & M. Marsili, A New Model for Calculating Atomic Charges in Molecules , Tetrahedron Lett., 1978 , 3181-3184. Article (gmrw01), G. V. Gkoutos; P. Murray--Rust; S. Rzepa & M. Wright, Chemical Markup, XML, and the World--Wide Web. 3. Toward a Signed Semantic Chemical Web of Trust , J. Chem. Inf. Comput. Sci., 2001 , 41 , 1295-1300 . DOI: 10.1021/ci000406v. Article (gwb98), J. Gillet; P. Willett & J. Bradshaw, Identification of Biological Activity Profiles Using Substructural Analysis and Genetic Algorithms , J. Chem. Inf. Comput. Sci., 1998 , 38 , 165-179. Article (gxsb00), L. Xue; F. L. Stahura; J. W. Godden & J. Bajorath, Searching for molecules with similar biological activity: analysis by fingerprint profiling , Pac. Symp. Biocomput., 2000 , 8 , 566-575. Misc (jwd00), C. A. James; D. Weininger & J. Delany, Daylight Theory Manual. Article (lhdl94), P. Lampen; H. Hillig; A. N. Davies & Michael Linscheid, JCAMP--DX for Mass Spectrometry , Appl. Spec., 1994 , 48 , 1545-1552. Article (lldf01), C. A. Lipinski; F. Lombardo; B. W. Dominy & P. J. Feeney, Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings , Adv. Drug Delivery Reviews, 2001 , 46 , 3-26. Misc (mdlMolFormat), MDL Information Systems, Inc., MDL CTfile Formats. Article (ml91), E. C. Meng & R. A. Lewis, Determination of Molecular Topology and Atomic Hybridisation States from Heavy Atom Coordinates , J. Comp. Chem., 1991 , 12 , 891-898. Article (mor65), H. L. Morgan, The Generation of a Unique Machine Description for Chemical Structures -- A Technique Developed at Chemical Abstracts Service. , J. Chem. Doc., 1965 , 5 , 107-113. Article (mr01), P. Murray--Rust & H. S. Rzepa, Chemical Markup, XML and the World--Wide Web. 2. Information Objects and the CMLDOM , J. Chem. Inf. Comput. Sci., 2001 , 41 , 1113-1123 . DOI: 10.1021/ci000404a. Article (mr03), P. Murray--Rust & H. S. Rzepa, Chemical Markup, XML and the World--Wide Web. 4. CML Schema , J. Chem. Inf. Comput. Sci., 2003 , 43 , 757-772 . DOI: 10.1021/ci0256541. Article (mrww04), P. Murray--Rust; H. S. Rzepa; J. Williamson & E. L. Willighagen, Chemical Markup, XML and the World--Wide Web. 5. Applications of Chemical Metadata in RSS Aggregators , J. Chem. Inf. Comput. Sci., 2004 , 44 , 462-469 . DOI: 10.1021/ci034244p. Article (odtl01), T. I. Oprea; A. M. Davis; S. J. Teague & P. D. Leeson, Is There a Difference between Leads and Drugs? A Historical Perspective , J. Chem. Inf. Comput. Sci., 2001 , 41 , 1308-1315 . DOI: 10.1021/ci010366a. Misc (pdbFormat), Protein Data Bank (PDB) File Format , 2002. Misc (povray), POV--Team, Persistence of Vision Raytracer (POVRay). Article (rr99b), P. Murray--Rust & H. S. Rzepa, Chemical Markup, XML, and the Worldwide Web. 1. Basic Principles , J. Chem. Inf. Comput. Sci., 1999 , 39 , 928-942 . DOI: 10.1021/ci990052b. Manual (smarts), Daylight Chemical Information Systems, Inc., Smiles ARbitrary Target Specification (SMARTS). Manual (smilesFormat), Daylight Chemical Information Systems, Inc., Simplified Molecular Input Line Entry System (SMILES). Manual (sybylmol2), Tripos, Tripos Mol2 File Format. Inbook (tc00kiershape), R. Todeschini & V. Consonni, Handbook of Molecular Descriptors , K, Wiley--VCH, 2000 , 248-250. Inbook (tc00zagrebgroup), R. Todeschini & V. Consonni, Handbook of Molecular Descriptors , Z, Wiley--VCH, 2000 , 509. Book (tri92), N. Trinajsti, Chemical Graph Theory , CRC Press, Florida, U.S.A., 1992. Article (wc99), S. A. Wildman & G. M. Crippen, Prediction of Physicochemical Parameters by Atomic Contributions , J. Chem. Inf. Comput. Sci., 1999 , 39 , 868-873. Article (wei88), D. Weininger, SMILES, a Chemical Language for Information Systems. 1. Introduction to Methodology and Encoding Rules. , J. Chem. Inf. Comput. Sci., 1988 , 28 , 31-36. Article (wfz04a), Wegner, J. K.; Fröhlich, H. & Zell, A., Feature selection for Descriptor based Classification Models. 1. Theory and GA--SEC Algorithm , J. Chem. Inf. Comput. Sci., 2004 , 44 . DOI: 10.1021/ci0342324. Article (wfz04b), J. K. Wegner; H. Fröhlich & A. Zell, Feature selection for Descriptor based Classification Models. 2. Human Intestinal Absorption (HIA) , J. Chem. Inf. Comput. Sci., 2004 , 44 . DOI: 10.1021/ci034233w. Article (wil01), E. L. Willighagen, Processing CML Conventions in Java , Internet Journal of Chemistry, 2001 , 4 , 4. Article (www89), D. Weininger; A. Weininger & J. L. Weininger, Algorithm for generation of unique SMILES notation , J. Chem. Inf. Comput. Sci., 1989 , 29 , 97-101. Article (wy96), W. P. Walters & S. H. Yalkowsky, ESCHER--A Computer Program for the Determination of External Rotational Symmetry Numbers from Molecular Topology , J. Chem. Inf. Comput. Sci., 1996 , 36 , 1015-1017. Article (wz03), Wegner, J. K. & Zell, A., Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method , J. Chem. Inf. Comput. Sci., 2003 , 43 , 1077-1084 . DOI: 10.1021/ci034006u. Inbook (zup89c), J. Zupan, Algorithms for Chemists , Wiley, 1989 , 102-142 .