Volume 34; Issue 1

Main
Journal of Chemical Information and Modeling
Volume 34; Issue 1

Journal of Chemical Information and Modeling

Volume 34; Issue 1

1

Flexible 3D searching: The directed tweak technique

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 708 KB

english, 1994

2

Structure-activity relationships for skin sensitization potential: Development of structural alerts for use in knowledge-based toxicity prediction systems

Payne, M. P., Walsh, P. T.

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 870 KB

english, 1994

3

Hyperstructure model for chemical structure handling: Techniques for substructure searching

Brown, Robert D., Downs, Geoffrey M., Jones, Gareth, Willett, Peter

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 896 KB

english, 1994

4

Coarctate transition states: the discovery of a reaction principle

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 1.94 MB

english, 1994

5

HORACE: An automatic system for the hierarchical classification of chemical reactions

Rose, J. Royce, Gasteiger, Johann

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 3.19 MB

english, 1994

6

Models, concepts, theories, and formal languages in chemistry and their use as a basis for computer assistance in chemistry

Ugi, Ivar, Bauer, Johannes, Blomberger, Carola, Brandt, Josef, Dietz, Andreas, Fontain, Eric, Gruber, Bernhard, v. Scholley-Pfab, Annette, Senff, Antje, Stein, Natalie

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 1.77 MB

english, 1994

7

SPROUT: Recent developments in the de novo design of molecules

Gillet, Valerie J., Newell, William, Mata, Paulina, Myatt, Glenn, Sike, Sandor, Zsoldos, Zsolt, Johnson, A. Peter

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 2.55 MB

english, 1994

8

Pharmacophoric pattern matching in files of three-dimensional chemical structures: Comparison of conformational-searching algorithms for flexible searching

Clark, David E., Jones, Gareth, Willett, Peter, Kenny, Peter W., Glen, Robert C.

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 1.31 MB

english, 1994

9

Rule induction for systems predicting biological activity

Judson, Philip N.

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 585 KB

english, 1994

10

Similarity searching on CAS Registry substances. 2. 2D structural similarity

Fisanick, William, Lipkus, Alan H., Rusinko, Andrew

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 1.26 MB

english, 1994

11

The Beilstein Information System is not a reaction database, or is it?

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 881 KB

english, 1994

12

Context description in synthesis planning

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 316 KB

english, 1994

13

Identification of .beta.-sheet motifs, of .psi.-loops, and of patterns of amino acid residues in three-dimensional protein structures using a subgraph-isomorphism algorithm

Artymiuk, Peter J., Grindley, Helen M., Poirrette, Andrew R., Rice, David W., Ujah, Elizabeth C., Willett, Peter

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 1.08 MB

english, 1994

14

Similarity searching in files of three-dimensional chemical structures. Implementation of atom mapping on the distributed array processor DAP-610, the MasPar MP-1104, and the connection machine CM-200

Wild, David J., Willett, Peter

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 1.02 MB

english, 1994

15

Structure-property relationship in sweeteners

Zalewski, Romuald I., Jasiczak, Jan

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 590 KB

english, 1994

16

Evaluation of the screening stages of the Sheffield Research Project on Computer Storage and Retrieval of Generic Chemical Structures in Patents

Holliday, J. D., Downs, G. M., Gillet, V. J., Lynch, M. F., Dethlefsen, Winfried

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 2.10 MB

english, 1994

17

Computation and management of chemical properties in CACTVS: An extensible networked approach toward modularity and compatibility

Ihlenfeldt, Wolf Dietrich, Takahashi, Yoshimasa, Abe, Hidetsugu, Sasaki, S.

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 5.77 MB

english, 1994

18

Far beyond the structure diagram. Increasing the dimensionality of chemical information retrieval: structure .fwdarw. transport .fwdarw. transformation .fwdarw. energetics .fwdarw. logic and control [networks]

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 1.07 MB

english, 1994

19

Employment of fuzzy information derived from spectroscopic data toward reducing the redundancy in the process of structure generation

Laidboeur, Thierry, Laude, Isabelle, Cabrol-Bass, Daniel, Bangov, Ivan P.

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 2.21 MB

english, 1994

20

Matching two-dimensional chemical graphs using genetic algorithms

Brown, Robert D., Jones, Gareth, Willett, Peter, Glen, Robert C.

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 1013 KB

english, 1994

21

Lilith: From childhood to adolescence

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 1.12 MB

english, 1994

22

New molecular modeling tools using three-dimensional chemical substructures

Bures, Mark G., Danaher, Elizabeth, DeLazzer, Jerry, Martin, Yvonne C.

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 1.43 MB

english, 1994

23

The chemical sample: A fundamental object for molecular modeling

Purvis, George D.

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 1.16 MB

english, 1994

24

Conformational searching in ISIS/3D databases

Moock, Thomas E., Henry, Douglas R., Ozkabak, Ali G., Alamgir, Mita

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 1.60 MB

english, 1994

25

Similarity searching in files of three-dimensional chemical structures: Comparison of fragment-based measures of shape similarity

Bath, Peter A., Poirrette, Andrew R., Willett, Peter, Allen, Frank H.

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 951 KB

english, 1994

26

Development of a new data format to allow the study of structural diversity and ligand behavior in transition metal coordination complexes retrieved from the Cambridge Structural Database

Wright, N. D., Povey, D. C., Howlin, B. J.

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 667 KB

english, 1994

27

Third International Conference on Chemical Structures

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 253 KB

english, 1994

28

CD-ROM chemical databases: The influence of data structure and graphical user interfaces on information access

Hicks, Martin G.

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 3.00 MB

english, 1994

29

Automatic extraction of ring substructures from a chemical structure

Takahashi, Yoshimasa

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 360 KB

english, 1994

30

A systematic method for using structural and numeric databases to choose compounds of potentially high nonlinear optical susceptibility

Lentzner, Howard, Moulik, Amal

Journal:

Journal of Chemical Information and Modeling

Year:

1994

Language:

english

File:

PDF, 1.39 MB

english, 1994