-
1
-
-
0035292795
-
Selected concepts and investigations in compound classification, molecular descriptor analysis and virtual screening
-
Bajorath,J. (2001) Selected concepts and investigations in compound classification, molecular descriptor analysis and virtual screening. J. Chem. Inf. Comput. Sci., 41, 233-245.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 233-245
-
-
Bajorath, J.1
-
2
-
-
0034351493
-
Applications of random sampling to virtual screening of combinatorial libraries
-
Beroza,P., Bradley,E.K., Eksterowicz,J.E., Feinstein,R., Greene,J., Grootenhuis,P.D., Henne,R.M., Mount,J., Shirley,W.A., Smellie,A., Stanton,R.V. and Spellmeyer,D.C. (2000) Applications of random sampling to virtual screening of combinatorial libraries. J. Mol. Graph Model, 18, 335-342.
-
(2000)
J. Mol. Graph Model
, vol.18
, pp. 335-342
-
-
Beroza, P.1
Bradley, E.K.2
Eksterowicz, J.E.3
Feinstein, R.4
Greene, J.5
Grootenhuis, P.D.6
Henne, R.M.7
Mount, J.8
Shirley, W.A.9
Smellie, A.10
Stanton, R.V.11
Spellmeyer, D.C.12
-
3
-
-
11944253901
-
-
2nd edn. Cambridge University press
-
Bollobás,B. (2001) Random Graphs, 2nd edn. Cambridge University press.
-
(2001)
Random Graphs
-
-
Bollobás, B.1
-
4
-
-
0034777598
-
Clustering protein sequences - Structure prediction by transitive homology
-
Bolten,E., Schliep,A., Schneckener,S., Schomburg,D. and Schrader,R. (2001) Clustering protein sequences - structure prediction by transitive homology. Bioinformatics, 17, 935-941.
-
(2001)
Bioinformatics
, vol.17
, pp. 935-941
-
-
Bolten, E.1
Schliep, A.2
Schneckener, S.3
Schomburg, D.4
Schrader, R.5
-
5
-
-
0035108610
-
QSAR study and VolSurf characterization of anti-HIV quinolone library
-
Filipponi,E., Cruciani,G., Tabarrini,O., Cecchetti,V. and Fravolini,A. (2002) QSAR study and VolSurf characterization of anti-HIV quinolone library. J. Comput. Aided. Mol. Des., 15, 203-217.
-
(2002)
J. Comput. Aided Mol. Des.
, vol.15
, pp. 203-217
-
-
Filipponi, E.1
Cruciani, G.2
Tabarrini, O.3
Cecchetti, V.4
Fravolini, A.5
-
6
-
-
0033915982
-
Recent advances in structure-based rational drug design
-
Gane,P.J. and Dean,P.M. (2000) Recent advances in structure-based rational drug design. Curr. Opin. Struct. Biol., 10, 401-404.
-
(2000)
Curr. Opin. Struct. Biol.
, vol.10
, pp. 401-404
-
-
Gane, P.J.1
Dean, P.M.2
-
7
-
-
0034986310
-
Structure-based virtual screening protocols
-
Good,A. (2001) Structure-based virtual screening protocols. Curr. Opin. Drug. Disc. Dev., 4, 301-307.
-
(2001)
Curr. Opin. Drug. Disc. Dev.
, vol.4
, pp. 301-307
-
-
Good, A.1
-
8
-
-
0001529603
-
The crystallographic information file: A new standard archive file for crystallography
-
Hall,S.R., Allen,F.H. and Brown,I.D. (1991) The crystallographic information file: a new standard archive file for crystallography. Acta Cryst., 47, 655-685.
-
(1991)
Acta Cryst.
, vol.47
, pp. 655-685
-
-
Hall, S.R.1
Allen, F.H.2
Brown, I.D.3
-
9
-
-
0032645274
-
An algorithm for clustering cDNAs for gene expression analysis using short oligonucleotide fingerprints
-
Lyon, France
-
Hartuv,E., Schmitt,A., Lange,J., Meier-Ewert,S., Lehrach,H. and Shamir, R. (1999) An algorithm for clustering cDNAs for gene expression analysis using short oligonucleotide fingerprints. RECOMB 1999, Lyon, France, pp. 188-197.
-
(1999)
RECOMB 1999
, pp. 188-197
-
-
Hartuv, E.1
Schmitt, A.2
Lange, J.3
Meier-Ewert, S.4
Lehrach, H.5
Shamir, R.6
-
10
-
-
0034515528
-
A clustering algorithm based on graph connectivity
-
Hartuv,E. and Shamir,R. (2000) A clustering algorithm based on graph connectivity. Inform. Process. Lett., 76, 175-181.
-
(2000)
Inform. Process. Lett.
, vol.76
, pp. 175-181
-
-
Hartuv, E.1
Shamir, R.2
-
12
-
-
0035924235
-
Structure-based generation of a new class of potent Cdk4 inhibitors: New de novo design strategy and library design
-
Honma,T., Hayashi,K., Aoyama,T., Hashimoto,N., Machida,T., Fukasawa,K., Iwama,T., Ikeura,C., Ikuta,M., Suzuki-Takahashi,I. et al. (2001) Structure-based generation of a new class of potent Cdk4 inhibitors: new de novo design strategy and library design. J. Med. Chem., 44, 4615-4627.
-
(2001)
J. Med. Chem.
, vol.44
, pp. 4615-4627
-
-
Honma, T.1
Hayashi, K.2
Aoyama, T.3
Hashimoto, N.4
Machida, T.5
Fukasawa, K.6
Iwama, T.7
Ikeura, C.8
Ikuta, M.9
Suzuki-Takahashi, I.10
-
13
-
-
0006711389
-
Efficient Singular Value Decomposition via Improved Document Sampling
-
Duke University
-
Jiang,F., Kannan,R., Littman,M. and Vempala,S. (1999) Efficient Singular Value Decomposition via Improved Document Sampling. Technical Report CS-1999-5, Duke University, 1-12.
-
(1999)
Technical Report CS-1999-5
, pp. 1-12
-
-
Jiang, F.1
Kannan, R.2
Littman, M.3
Vempala, S.4
-
14
-
-
0007792193
-
k-Components, clusters and slicings in graphs
-
Matula,D.W. (1972) k-Components, clusters and slicings in graphs. SIAM J. Appl. Math., 22, 459-480.
-
(1972)
SIAM J. Appl. Math.
, vol.22
, pp. 459-480
-
-
Matula, D.W.1
-
15
-
-
0034628541
-
Successful virtual screening of a chemical database for farnesyltransferase inhibitor leads
-
Perola,E., Xu,K., Kollmeyer,T.M., Kaufmann,S.H., Prendergast,F.G. and Pang,Y.P. (2000) Successful virtual screening of a chemical database for farnesyltransferase inhibitor leads. J. Med. Chem., 43, 401-408.
-
(2000)
J. Med. Chem.
, vol.43
, pp. 401-408
-
-
Perola, E.1
Xu, K.2
Kollmeyer, T.M.3
Kaufmann, S.H.4
Prendergast, F.G.5
Pang, Y.P.6
-
16
-
-
0035846172
-
From hit to lead. Analyzing structure-profile relationships
-
Poulain,R., Horvath,D., Bonnet,B., Eckhoff,C., Chapelain,B., Bodinier,M.C. and Deprez,B. (2001) From hit to lead. Analyzing structure-profile relationships. J. Med. Chem., 44, 3391-3401.
-
(2001)
J. Med. Chem.
, vol.44
, pp. 3391-3401
-
-
Poulain, R.1
Horvath, D.2
Bonnet, B.3
Eckhoff, C.4
Chapelain, B.5
Bodinier, M.C.6
Deprez, B.7
-
17
-
-
0035846123
-
From hit to lead. Combining two complementary methods for focused library design. Application to mu opiate ligands
-
Poulain,R., Horvath,D., Bonnet,B., Eckhoff,C., Chapelain,B., Bodinier,M.C. and Deprez,B. (2001) From hit to lead. Combining two complementary methods for focused library design. Application to mu opiate ligands. J. Med. Chem., 44, 3378-3390.
-
(2001)
J. Med. Chem.
, vol.44
, pp. 3378-3390
-
-
Poulain, R.1
Horvath, D.2
Bonnet, B.3
Eckhoff, C.4
Chapelain, B.5
Bodinier, M.C.6
Deprez, B.7
-
18
-
-
0032540856
-
Dictionary of interfaces in proteins (DIP). Data bank of complementary molecular surface patches
-
Preißner,R., Goede;A. and Frömmel,C. (1998) Dictionary of interfaces in proteins (DIP). Data bank of complementary molecular surface patches. J. Mol. Biol., 280, 535-550.
-
(1998)
J. Mol. Biol.
, vol.280
, pp. 535-550
-
-
Preißner, R.1
Goede, A.2
Frömmel, C.3
-
19
-
-
0035214921
-
Matching organic libraries with protein-substructures
-
Preißner,R., Goede,A., Rother,K., Osterkamp,F., Koert,U. and Frömmel,C. (2001) Matching organic libraries with protein-substructures. J. Comp. Aided Mol. Des., 15, 811-817.
-
(2001)
J. Comp. Aided Mol. Des.
, vol.15
, pp. 811-817
-
-
Preißner, R.1
Goede, A.2
Rother, K.3
Osterkamp, F.4
Koert, U.5
Frömmel, C.6
-
20
-
-
0033896770
-
A theory of proximity based clustering: Structure detection by optimization
-
Puzicha,J., Hofmann,T. and Buhmann,J. (1999) A theory of proximity based clustering: structure detection by optimization. Patt. Recog., 33, 617-634.
-
(1999)
Patt. Recog.
, vol.33
, pp. 617-634
-
-
Puzicha, J.1
Hofmann, T.2
Buhmann, J.3
-
21
-
-
0033523672
-
'Scaffold hopping' by topologicical pharmacophore search: A contribution to virtual screening
-
Schneider,G., Neidhart,W., Giller,T. and Schmid,G. (1999)'Scaffold hopping' by topologicical pharmacophore search: a contribution to virtual screening. Angew. Chem. Int. Ed. Engl., 38, 2894-2896.
-
(1999)
Angew. Chem. Int. Ed. Engl.
, vol.38
, pp. 2894-2896
-
-
Schneider, G.1
Neidhart, W.2
Giller, T.3
Schmid, G.4
-
22
-
-
0034240630
-
Development and screening of a polyketide virtual library for drug leads against a motilide pharmacophore
-
497-511
-
Siani,M.A., Skillman,A.G., Carreras,C.W., Ashley,G., Kuntz,I.D. and Santi,D.V. (2000) Development and screening of a polyketide virtual library for drug leads against a motilide pharmacophore. J. Mol. Graph Model., 18, 497-511, 539-540.
-
(2000)
J. Mol. Graph Model.
, vol.18
, pp. 539-540
-
-
Siani, M.A.1
Skillman, A.G.2
Carreras, C.W.3
Ashley, G.4
Kuntz, I.D.5
Santi, D.V.6
-
23
-
-
0033663385
-
Modifications of the scoring function in FlexX for virtual screening
-
Stahl,M. (2000) Modifications of the scoring function in FlexX for virtual screening. Perspect. Drug. Disc. Des., 20, 83-98.
-
(2000)
Perspect. Drug. Disc. Des.
, vol.20
, pp. 83-98
-
-
Stahl, M.1
-
24
-
-
5344244908
-
Chemical similarity searching
-
Willett,P., Barnard,J.M. and Downs,G.M. (1998) Chemical similarity searching. J. Chem. Inf. Comput. Sci., 38, 983-996.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 983-996
-
-
Willett, P.1
Barnard, J.M.2
Downs, G.M.3
-
25
-
-
0035728163
-
Identification of a novel steroid derivative, NSC12983, as a paclitaxel-like tubulin assembly promoter by 3-D virtual screening
-
Wu,J.H., Batist,G. and Zamir,L.O. (2001) Identification of a novel steroid derivative, NSC12983, as a paclitaxel-like tubulin assembly promoter by 3-D virtual screening. Anticancer Drug Des., 16, 129-133.
-
(2001)
Anticancer Drug Des.
, vol.16
, pp. 129-133
-
-
Wu, J.H.1
Batist, G.2
Zamir, L.O.3
-
26
-
-
0027697605
-
An optimal graph theoretic approach to data clustering: Theory and its application to image segmentation
-
Wu,Z. and Leahy,R. (1993) An optimal graph theoretic approach to data clustering: theory and its application to image segmentation. IEEE Trans. Patt. Anal Machine Intell., 15, 1101-1113.
-
(1993)
IEEE Trans. Patt. Anal. Machine Intell.
, vol.15
, pp. 1101-1113
-
-
Wu, Z.1
Leahy, R.2
-
27
-
-
0033779243
-
Molecular descriptors in chemoinformatics, computational combinatorial chemistry, and virtual screening
-
Xue,L. and Bajorath,J. (2000) Molecular descriptors in chemoinformatics, computational combinatorial chemistry, and virtual screening. Comb. Chem. High Throughput Screen, 3, 363-372.
-
(2000)
Comb. Chem. High Throughput Screen
, vol.3
, pp. 363-372
-
-
Xue, L.1
Bajorath, J.2
|