Journal of Chemical Information and Computer Science

Murray-Rust P and H Rzepa 1999. Chemical Markup, XML, and the Worldwide Web. 1. Basic Principles. Journal of Chemical Information and Computer Science 39 923-942. 

Downs G M, P Willett and W Fisanick 1994. Similarity Searching and Qustering of Chemical Structure Databases using Molecular Property Data, journal of Chemical Information and Computer Sciences 34 1094-1102. 

A R, D P Dolata and K Prout 1990. Automated Conformational Analysis and Structure Generation Algorithms for Molecular Perception. Journal of Chemical Information and Computer Science 30 316-324. 

Livingstone, D 2000. The Characterisation of Chemical Structures Using Molecular Properties. A Survey. Journal of Chemical Information and Computer Science 40 195-209. 

D, J Greene, A Smellie and P Sprague 1996. Identification of Common Functional ifigurations among Molecules. Journal of Chemical Information and Computer Science 36 563-571. 

Carhart R E, D H Smith and R Venkataraghavan 1985. Atom Pairs as Molecular Features in Structure Activity Studies Definition and Applications. Journal of Chemical Information and Computer Scienc 25 64-73. 

Currunins D J, C W Andrews, J A Benfley and M Cory 1996. Molecular Diversity in Chemical Database Comparison of Medicinal Chemistry Knowledge Bases and Databases of Commercially Availabl Compounds Journal of Chemical Information and Computer Science 36 750-763. 

Dalby A, J G Nourse, W D Hounshell, A K I Gushurst, D L Grier, B A Leland and J Laufer 1991 Description of Several Chemical Structure File Formats Used by Computer Programs Developei at Molecular Design Limited, journal of Chemical Information and Computer Science 32 244-255. 

Dowms G M and J M Barnard 1997. Techniques for Generating Descriptive Fingerprints in Combina torial Libraries. Journal of Chemical Information and Computer Science 37 59-61. 

J, P Willett and ] Bradshaw 1998. Identification Of Biological Activity Profiles Using Sub- tural Analysis And Genetic Algorithms. Journal of Chemical Information and Computer Science 55-179. 

P Willett, J Bradshaw and D V S Green 1999. Selecting Combinatorial Libraries to Optimize rsity and Physical Properties. Journal of Chemical Information and Computer Science 39 169-177. 1 and A W R Payne 1995. A Genetic Algorithm for the Automated Generation of Molecules in Constraints. Journal of Computer-Aided Molecular Design 9 181-202. 

C, E E Hodgkin and Richards W G 1993. The Utilisation of Gaussian Functions for the Rapid nation of Molecular Similarity. Journal of Chemical Information and Computer Science 32 188-192. C and I D Kuntz 1995, Investigating the Extension of Pairwise Distance Pharmacophore sures to Triplet-based Descriptors, Journal of Computer-Aided Molecular Design 9 373-379. 

S Kahn, H Savoj, P Sprague and S Teig 1994, Chemical Function Queries for 3D Database ch. Journal of Chemical Information and Computer Science 34 1297-1308. 

Rhyn K-B, H C Patel and A J Hopfinger 1995. A 3D-QSAR Study of Anticoccidal Triazlnes Usir Molecular Shape Analysis. Journal of Chemical Information and Computer Science 35 771-778. 

Rusinko A III, M W Farmen, C G Lambert, P L Brown and S S Young 1999. Analysis of a Larj Structure/Biological Activity Data Set Using Recursive Partitioning. Journal of Chemic Information and Computer Science 39 1017-1026. 

Journal of Chemical Information and Computer Sciences (now the Journal of Chemical Information and Modeling)... 

Horvath, D. and Jeandenans, C. (2003) Neighborhood behavior of in silico structural spaces with respect to in vitro activity spaces - a benchmark for neighborhood behavior assessment of different in silico similarity metrics. Journal of Chemical Information and Computer Sciences, 43, 691-698. 

Fig. 1. Two very strong musks and two nonmusks representing the two major structural classes of compounds found in the data set. Reproduced with permission from the American Chemical Society (B. K. Lavine et al. (2003), Journal of Chemical Information and Computer Sciences 43, 1890-1905.)...

Wessel, M.D., Jurs, P.C., Tolan, J.W. and Muskal, S.M. (1998) Prediction of human intestinal absorption of drug compounds from molecular structure. Journal of Chemical Information and Computer Sciences, 38, 726—735. 

Bergstrom, C.A.S., Wassvik, C.M., Norinder, U., Luthman, K. and Artursson, P. (2004) Global and local computational models for aqueous solubility Prediction of drug-like molecules. Journal of Chemical Information and Computer Sciences, 44, 1477-1488. 

Tetko, I.V. and Tanchuk, V.Y. (2002) Application of associative neuronal networks for the prediction of Lipophilicity in ALOGPS 2.1 program. Journal of Chemical Information and Computer Sciences, 42, 1136-1145. 

Ran, Y. and Yalkowsky, S.H. (2001) Prediction of drug solubility by the general solubility equation (GSE). Journal of Chemical Information and Computer Sciences, 41, 354—357. 

Fink, T. and Reymond, J.-L. (2007) Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discovery. Journal of Chemical Information and Computer Sciences, 47, 342-353. 

Viswanadhan, V.N., Ghose, A.K., Revankar, G.R. and Robins, R.K. (1989) Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occuring nucleoside antibiotics. Journal of Chemical Information and Computer Sciences, 29, 163-172. 

Hall, LH. and Kier, LB. (1995) Electrotopological state indices for atom types a novel combination of electronic, topological, and valence state information. Journal of Chemical Information and Computer Sciences, 35, 1039-1045. 

Platts, J.A., Abraham, M.H., Butina, D. and Hersey, A. (2000) Pstimations of molecular linear free energy relationship descriptors by a group contribution approach. 2. Prediction of partition coefficients. Journal of Chemical Information and Computer Sciences, 40, 71-80. 

Zhu, H., Tropsha, A., Fourches, D., Varnek, A., Papa, E., Gramatica, P., Oberg, T., Dao, P., Cherkasov, A. and Tetko, I.V. (2008) Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis. Journal of Chemical Information and Computer Sciences, 48, 766-784. 

Sadowski, J., Gasteiger, J. and Klebe, G. (1994) Comparison of Automatic 3-Dimensional Model Builders Using 639 X-Ray Structures. Journal of Chemical Information and Computer Sciences, 34. 1000-1008. 

Hert, J., Willett, P., Wilton, D.J., Acklin, P Azzaoui, K., Jacoby, E. and Schuffenhauer, A. (2004) Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures. Journal of Chemical Information and Computer Sciences, 44 (3), 1177—1185. 

BCH03] G. Brinkmann, G. Caporossi, and P. Hansen, A survey and new results on computer enumeration of polyhex and fusene hydrocarbons, Journal of Chemical Information and Computer Science 43-3 (2003) 842-851. 

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