-
1
-
-
33846574259
-
Fragments, network biology and designing multiple ligands
-
Morphy R, Rankovic Z. Fragments, network biology and designing multiple ligands. Drug Discov. Today 12(3-4), 156-160 (2007).
-
(2007)
Drug Discov. Today
, vol.12
, Issue.3-4
, pp. 156-160
-
-
Morphy, R.1
Rankovic, Z.2
-
3
-
-
0033523672
-
"Scaffold-hopping" by topological pharmacophore search: A contribution to virtual screening
-
Schneider G, Neidhart W, Giller T, Schmid G. "Scaffold-hopping" by topological pharmacophore search: a contribution to virtual screening. Angew. Chem. Int. Ed. 38(19), 2894-2896 (1999).
-
(1999)
Angew. Chem. Int. Ed.
, vol.38
, Issue.19
, pp. 2894-2896
-
-
Schneider, G.1
Neidhart, W.2
Giller, T.3
Schmid, G.4
-
4
-
-
33846013232
-
Scaffold-hopping: How far can you jump?
-
Schneider G, Schneider P, Renner S. Scaffold-hopping: how far can you jump? QSAR Comb. Sci. 25(12), 1162-1171 (2006)
-
(2006)
QSAR Comb Sci
, vol.25
, Issue.12
, pp. 1162-1171
-
-
Schneider, G.1
Schneider, P.2
Renner, S.3
-
5
-
-
33846694819
-
Scaffold selection and scaffold hopping in lead generation: A medicinal chemistry perspective
-
Zhao H. Scaffold selection and scaffold hopping in lead generation: a medicinal chemistry perspective. Drug Discov. Today 12(3-4), 149-155 (2007).
-
(2007)
Drug Discov. Today
, vol.12
, Issue.3-4
, pp. 149-155
-
-
Zhao, H.1
-
6
-
-
42449144314
-
Large scale analysis of protein-binding cavities using self-organizing maps and wavelet-based surface patches to describe functional properties, selectivity discrimination, and putative crossreactivity
-
Kupas K, Ultsch A, Klebe G. Large scale analysis of protein-binding cavities using self-organizing maps and wavelet-based surface patches to describe functional properties, selectivity discrimination, and putative crossreactivity. Proteins 71(3), 1288-1306 (2008).
-
(2008)
Proteins
, vol.71
, Issue.3
, pp. 1288-1306
-
-
Kupas, K.1
Ultsch, A.2
Klebe, G.3
-
7
-
-
29144482496
-
Comprehensive identification of "druggable" protein ligand binding sites
-
An J, Totrov M, Abagyan R. Comprehensive identification of "druggable" protein ligand binding sites. Genome Inform. 15(2), 31-41 (2004).
-
(2004)
Genome Inform
, vol.15
, Issue.2
, pp. 31-41
-
-
An, J.1
Totrov, M.2
Abagyan, R.3
-
8
-
-
30144443247
-
Similarity networks of protein binding sites
-
Zhang Z, Grigorov MG. Similarity networks of protein binding sites. Proteins 62(2), 470-478 (2006).
-
(2006)
Proteins
, vol.62
, Issue.2
, pp. 470-478
-
-
Zhang, Z.1
Grigorov, M.G.2
-
9
-
-
37649009919
-
Molecule-pharmacophore superpositioning and pattern matching in computational drug design
-
Wolber G, Seidel T, Bendix F, Langer T. Molecule-pharmacophore superpositioning and pattern matching in computational drug design. Drug Discov. Today 13(1-2), 23-29 (2008).
-
(2008)
Drug Discov. Today
, vol.13
, Issue.1-2
, pp. 23-29
-
-
Wolber, G.1
Seidel, T.2
Bendix, F.3
Langer, T.4
-
10
-
-
0032149905
-
Feature trees: A new molecular similarity measure based on tree matching
-
Rarey M, Dixon JS. Feature trees: a new molecular similarity measure based on tree matching. J. Comput. Aided Mol. Des. 12(5), 471-490 (1998).
-
(1998)
J. Comput. Aided Mol. Des.
, vol.12
, Issue.5
, pp. 471-490
-
-
Rarey, M.1
Dixon, J.S.2
-
11
-
-
21044451732
-
GPCR antitarget modeling: Pharmacophore models for biogenic amine binding GPCRs to avoid GPCR-mediated side effects
-
Klabunde T, Evers A. GPCR antitarget modeling: pharmacophore models for biogenic amine binding GPCRs to avoid GPCR-mediated side effects. ChemBioChem 6(5), 876-889 (2005).
-
(2005)
Chem Bio Chem
, vol.6
, Issue.5
, pp. 876-889
-
-
Klabunde, T.1
Evers, A.2
-
12
-
-
61949313682
-
Self-organizing maps in drug discovery: Library design, scaffold-hopping, repurposing
-
Schneider P, Tanrikulu Y, Schneider G. Self-organizing maps in drug discovery: library design, scaffold-hopping, repurposing. Curr. Med. Chem. 16(3), 285-1266(2009).
-
(2009)
Curr. Med. Chem.
, vol.16
, Issue.3
, pp. 285-1266
-
-
Schneider, P.1
Tanrikulu, Y.2
Schneider, G.3
-
13
-
-
33846876695
-
Relating protein pharmacology by ligand chemistry
-
Keiser MJ, Roth BL, Armbruster BN, Ernsberger P, Irwin JJ, Shoichet BK. Relating protein pharmacology by ligand chemistry. Nat. Biotechnol. 25(2), 197-206 (2007).
-
(2007)
Nat. Biotechnol.
, vol.25
, Issue.2
, pp. 197-206
-
-
Keiser, M.J.1
Roth, B.L.2
Armbruster, B.N.3
Ernsberger, P.4
Irwin, J.J.5
Shoichet, B.K.6
-
14
-
-
41149103365
-
Binding similarity network of ligand
-
Park K, Kim D. Binding similarity network of ligand. Proteins 71(2), 960-971 (2008).
-
(2008)
Proteins
, vol.71
, Issue.2
, pp. 960-971
-
-
Park, K.1
Kim, D.2
-
15
-
-
43949145741
-
Computational analysis of ligand relationships within target families
-
Bajorath J. Computational analysis of ligand relationships within target families. Curr. Opin. Chem. Biol. 12(3), 352-358 (2008).
-
(2008)
Curr. Opin. Chem. Biol.
, vol.12
, Issue.3
, pp. 352-358
-
-
Bajorath, J.1
-
16
-
-
1542327276
-
Predicting undesirable drug interactions with promiscuous proteins in silico
-
Ekins S. Predicting undesirable drug interactions with promiscuous proteins in silico. Drug Discov. Today. 9(6), 276-285 (2004).
-
(2004)
Drug Discov. Today.
, vol.9
, Issue.6
, pp. 276-285
-
-
Ekins, S.1
-
17
-
-
33750357203
-
Predicting compound selectivity by self-organizing maps: Cross-activities of metabotropic glutamate receptor antagonists
-
Noeske T, Sasse BC, Stark H, Parsons CG, Weil T, Schneider G. Predicting compound selectivity by self-organizing maps: cross-activities of metabotropic glutamate receptor antagonists. ChemMedChem 1(10), 1066-1068 (2006).
-
(2006)
Chem Med Chem
, vol.1
, Issue.10
, pp. 1066-1068
-
-
Noeske, T.1
Sasse, B.C.2
Stark, H.3
Parsons, C.G.4
Weil, T.5
Schneider, G.6
-
18
-
-
0020068152
-
Self-organized formation of topologically correct feature maps
-
Kohonen T. Self-organized formation of topologically correct feature maps. Biol. Cybern. 43, 59-69 (1982).
-
(1982)
Biol. Cybern.
, vol.43
, pp. 59-69
-
-
Kohonen, T.1
-
19
-
-
0242467732
-
Collection of bioactive compounds for focused library design
-
Schneider P, Schneider G. Collection of bioactive compounds for focused library design. QSAR Comb. Sci. 22(7), 713-718 (2003).
-
(2003)
QSAR Comb. Sci.
, vol.22
, Issue.7
, pp. 713-718
-
-
Schneider, P.1
Schneider, G.2
-
20
-
-
0030339936
-
The comparison of geometric and electronic properties of molecular surfaces by neural networks: Application to the analysis of corticosteroid- binding globulin activity of steroids
-
Anzali S, Barnickel G, Krug M et al. The comparison of geometric and electronic properties of molecular surfaces by neural networks: application to the analysis of corticosteroid-binding globulin activity of steroids. J. Comput. Aided. Mol. Des. 10(6), 521-534 (1996).
-
(1996)
J. Comput. Aided. Mol. Des.
, vol.10
, Issue.6
, pp. 521-534
-
-
Anzali, S.1
Barnickel, G.2
Krug, M.3
-
21
-
-
34447567401
-
Searching for drug scaffolds with 3D pharmacophores and neural network ensembles
-
Renner S, Hechenberger M, Noeske T et al. Searching for drug scaffolds with 3D pharmacophores and neural network ensembles. Angew. Chem. Int. Ed. 46(28), 5336-5339 (2007).
-
(2007)
Angew. Chem. Int. Ed.
, vol.46
, Issue.28
, pp. 5336-5339
-
-
Renner, S.1
Hechenberger, M.2
Noeske, T.3
-
22
-
-
38049165680
-
Processing and classification of chemical data inspired by insect olfaction
-
Schmuker M, Schneider G. Processing and classification of chemical data inspired by insect olfaction. Proc. Natl Acad. Sci. USA 104(51), 20285-20289 (2007).
-
(2007)
Proc. Natl Acad. Sci. USA
, vol.104
, Issue.51
, pp. 20285-20289
-
-
Schmuker, M.1
Schneider, G.2
-
23
-
-
33845760580
-
Applications of selforganizing neural networks in virtual screening and diversity selection
-
Selzer P, Ertl P. Applications of selforganizing neural networks in virtual screening and diversity selection. J. Chem. Inf. Model. 46(6), 2319-2323 (2006).
-
(2006)
J. Chem. Inf. Model.
, vol.46
, Issue.6
, pp. 2319-2323
-
-
Selzer, P.1
Ertl, P.2
-
24
-
-
8544276588
-
Optimization of a pharmacophore-based correlation vector descriptor
-
Fechner U, Schneider G. Optimization of a pharmacophore-based correlation vector descriptor. QSAR Comb. Sci. 23(1), 19-22 (2004).
-
(2004)
QSAR Comb. Sci.
, vol.23
, Issue.1
, pp. 19-22
-
-
Fechner, U.1
Schneider, G.2
-
25
-
-
1542712834
-
Comparison of correlation vector methods for ligand-based similarity searching
-
Fechner U, Franke L, Renner S, Schneider P, Schneider G. Comparison of correlation vector methods for ligand-based similarity searching. J. Comput. Aided Mol. Des. 17(10), 687-698 (2003).
-
(2003)
J. Comput. Aided Mol. Des.
, vol.17
, Issue.10
, pp. 687-698
-
-
Fechner, U.1
Franke, L.2
Renner, S.3
Schneider, P.4
Schneider, G.5
-
26
-
-
0031735526
-
Artificial neural networks for computer-based molecular design
-
Schneider G, Wrede P. Artificial neural networks for computer-based molecular design. Prog. Biophys. Mol. Biol. 70(3), 175-222 (1998).
-
(1998)
Prog. Biophys. Mol. Biol.
, vol.70
, Issue.3
, pp. 175-222
-
-
Schneider, G.1
Wrede, P.2
-
27
-
-
84954240819
-
Navigation in chemical space: Ligand-based design of focused compound libraries
-
Kubinyi H, Müller H (Eds). Wiley-VCH, Weinheim, Germany
-
Schneider G, Schneider P. Navigation in chemical space: ligand-based design of focused compound libraries. In: Chemogenomics in Drug Discovery. Kubinyi H, Müller H (Eds). Wiley-VCH, Weinheim, Germany 341-376 (2004).
-
(2004)
Chemogenomics in Drug Discovery
, pp. 341-376
-
-
Schneider, G.1
Schneider, P.2
-
30
-
-
4444257019
-
Progress in the development of synthetic thrombin inhibitors as new orally active anticoagulants
-
Steinmetzer T, Stürzebecher J. Progress in the development of synthetic thrombin inhibitors as new orally active anticoagulants. Curr. Med. Chem. 11(17), 2297-2321 (2004).
-
(2004)
Curr. Med. Chem.
, vol.11
, Issue.17
, pp. 2297-2321
-
-
Steinmetzer, T.1
Stürzebecher, J.2
-
31
-
-
84969528333
-
Principles of enzyme-inhibitor design
-
Böhm HJ, Schneider G (Eds). Wiley-VCH, Weinheim, Germany
-
Banner D. Principles of enzyme-inhibitor design. In: Protein-Ligand Interactions. Böhm HJ, Schneider G (Eds). Wiley-VCH, Weinheim, Germany 163-186 (2003).
-
(2003)
Protein-Ligand Interactions
, pp. 163-186
-
-
Banner, D.1
-
32
-
-
0141563645
-
Ligand-based combinatorial design of selective purinergic receptor (A2A) antagonists using selforganizing maps
-
Schneider G, Nettekoven M. Ligand-based combinatorial design of selective purinergic receptor (A2A) antagonists using selforganizing maps. J. Comb. Chem. 5(3), 233-237 (2003).
-
(2003)
J. Comb. Chem.
, vol.5
, Issue.3
, pp. 233-237
-
-
Schneider, G.1
Nettekoven, M.2
-
33
-
-
58549112609
-
From molecular shape to potent bioactive agents I: Bioisosteric replacement of molecular fragments
-
Proschak E, Zettl H, Tanrikulu Y et al. From molecular shape to potent bioactive agents I: bioisosteric replacement of molecular fragments. ChemMedChem 4(1), 45-48 (2009).
-
(2009)
Chem Med Chem
, vol.4
, Issue.1
, pp. 45-48
-
-
Proschak, E.1
Zettl, H.2
Tanrikulu, Y.3
-
34
-
-
0029061685
-
Neutral endopeptidase can hydrolyze b-amyloid(1-40) but shows no effect on b-amyloid precursor protein metabolism
-
Howell S, Nalbantoglu J, Crine P. Neutral endopeptidase can hydrolyze b-amyloid(1-40) but shows no effect on b-amyloid precursor protein metabolism. Peptides 16(4), 647-652 (1995).
-
(1995)
Peptides
, vol.16
, Issue.4
, pp. 647-652
-
-
Howell, S.1
Nalbantoglu, J.2
Crine, P.3
-
35
-
-
0029731345
-
Processing of b-amyloid precursor protein by cathepsin D
-
Higaki J, Catalano R, Guzzetta AW et al. Processing of b-amyloid precursor protein by cathepsin D. J. Biol. Chem. 271(50), 31885-31893 (1996).
-
(1996)
J. Biol. Chem.
, vol.271
, Issue.50
, pp. 31885-31893
-
-
Higaki, J.1
Catalano, R.2
Guzzetta, A.W.3
-
36
-
-
0141994826
-
Intramembranecleaving aspartic proteases and disease: Presenilins, signal peptide peptidase and their homologs
-
Martoglio B, Golde TE. Intramembranecleaving aspartic proteases and disease: presenilins, signal peptide peptidase and their homologs. Hum. Mol. Genet. 12(2), 201-206 (2003)
-
(2003)
Hum. Mol. Genet.
, vol.12
, Issue.2
, pp. 201-206
-
-
Martoglio, B.1
Golde, T.E.2
-
37
-
-
49449089299
-
Molecular docking of cathepsin l inhibitors in the binding site of papain
-
Beavers M, Myers M, Shah P et al. Molecular docking of cathepsin l inhibitors in the binding site of papain. J. Chem. Inf. Model. 48(7), 1464-1472 (2008).
-
(2008)
J. Chem. Inf. Model.
, vol.48
, Issue.7
, pp. 1464-1472
-
-
Beavers, M.1
Myers, M.2
Shah, P.3
-
39
-
-
0027163740
-
Two distinct proteinase activities required for the processing of a putative nonstructural precursor protein of hepatitis C virus
-
Hijikata M, Mizushima H, Akagi T et al. Two distinct proteinase activities required for the processing of a putative nonstructural precursor protein of hepatitis C virus. J. Virol. 67(8), 4665-4675 (1993).
-
(1993)
J. Virol.
, vol.67
, Issue.8
, pp. 4665-4675
-
-
Hijikata, M.1
Mizushima, H.2
Akagi, T.3
-
40
-
-
33747452685
-
Structure of the catalytic domain of the hepatitis C virus NS2-3 protease
-
Lorenz IC, Marcotrigiano J, Dentzer TG, Rice CM. Structure of the catalytic domain of the hepatitis C virus NS2-3 protease. Nature 442(7104), 831-835 (2006).
-
(2006)
Nature
, vol.442
, Issue.7104
, pp. 831-835
-
-
Lorenz, I.C.1
Marcotrigiano, J.2
Dentzer, T.G.3
Rice, C.M.4
-
41
-
-
33846424965
-
The hepatitis C virus NS2/3 protease
-
Welbourn S, Pause A. The hepatitis C virus NS2/3 protease. Curr. Issues Mol. Biol. 9(1), 63-69 (2007).
-
(2007)
Curr. Issues Mol. Biol.
, vol.9
, Issue.1
, pp. 63-69
-
-
Welbourn, S.1
Pause, A.2
-
42
-
-
16044364658
-
Crystal structure of the hepatitis C virus NS3 protease domain complexed with a synthetic NS4A cofactor peptide
-
Kim JL, Morgenstern KA, Lin C et al. Crystal structure of the hepatitis C virus NS3 protease domain complexed with a synthetic NS4A cofactor peptide. Cell 87(2), 343-355 (1996).
-
(1996)
Cell
, vol.87
, Issue.2
, pp. 343-355
-
-
Kim, J.L.1
Morgenstern, K.A.2
Lin, C.3
-
43
-
-
0028290389
-
Processing in the hepatitis C virus E2-NS2 region: Identification of p7 and two distinct E2-specific products with different C termini
-
Lin C, Lindenbach BD, Pragai BM, McCourt DW, Rice CM. Processing in the hepatitis C virus E2-NS2 region: identification of p7 and two distinct E2-specific products with different C termini. J. Virol. 68(8), 5063-5073 (1994).
-
(1994)
J. Virol.
, vol.68
, Issue.8
, pp. 5063-5073
-
-
Lin, C.1
Lindenbach, B.D.2
Pragai, B.M.3
McCourt, D.W.4
Rice, C.M.5
-
44
-
-
0029813908
-
Processing pathways of the hepatitis C virus proteins
-
Lohmann V, Koch JO, Bartenschlager R. Processing pathways of the hepatitis C virus proteins. J. Hepatol. 24(Suppl. 2), 11-19 (1996).
-
(1996)
J. Hepatol.
, vol.24
, Issue.SUPPL. 2
, pp. 11-19
-
-
Lohmann, V.1
Koch, J.O.2
Bartenschlager, R.3
-
45
-
-
33744457959
-
Discovery and development of VX-950, a novel, covalent, and reversible inhibitor of hepatitis C virus NS3.4A serine protease
-
Lin C, Kwong AD, Perni RB. Discovery and development of VX-950, a novel, covalent, and reversible inhibitor of hepatitis C virus NS3.4A serine protease. Infect. Disord. Drug Targets 6(1), 3-16 (2006).
-
(2006)
Infect. Disord. Drug Targets
, vol.6
, Issue.1
, pp. 3-16
-
-
Lin, C.1
Kwong, A.D.2
Perni, R.B.3
-
46
-
-
70349464514
-
Distance phenomena in high-dimensional chemical descriptor spaces: Consequences for similarity-based approaches
-
DOI: 10.1002/jcc.21218 Epub ahead of print
-
Rupp M, Schneider P, Schneider G. Distance phenomena in high-dimensional chemical descriptor spaces: consequences for similarity-based approaches. J. Comput. Chem. DOI: 10.1002/jcc.21218 (2009) (Epub ahead of print).
-
(2009)
J. Comput. Chem.
-
-
Rupp, M.1
Schneider, P.2
Schneider, G.3
-
47
-
-
60349119258
-
Form follows function: Shape analysis of protein cavities for receptor-based drug design
-
Weisel M, Proschak E, Kriegl JM, Schneider G. Form follows function: shape analysis of protein cavities for receptor-based drug design. Proteomics 9(2), 451-459 (2009).
-
(2009)
Proteomics
, vol.9
, Issue.2
, pp. 451-459
-
-
Weisel, M.1
Proschak, E.2
Kriegl, J.M.3
Schneider, G.4
-
48
-
-
0037499669
-
How to acquire new biological activities in old compounds by computer prediction
-
Poroikov VV, Filimonov DA. How to acquire new biological activities in old compounds by computer prediction. J. Comput. Aided Mol. Des. 16(11), 819-824 (2002).
-
(2002)
J. Comput. Aided Mol. Des.
, vol.16
, Issue.11
, pp. 819-824
-
-
Poroikov, V.V.1
Filimonov, D.A.2
-
49
-
-
48449090136
-
Super Pred: Drug classification and target prediction
-
Web Server issue
-
Dunkel M, Günther S, Ahmed J, Wittig B, Preissner R. SuperPred: drug classification and target prediction. Nucl. Acids Res. 36(Web Server issue), W55-W59 (2008).
-
(2008)
Nucl. Acids Res.
, vol.36
-
-
Dunkel, M.1
Günther, S.2
Ahmed, J.3
Wittig, B.4
Preissner, R.5
-
50
-
-
33750994920
-
Bridging chemical and biological space: "target fishing" using 2D and 3D molecular descriptors
-
Nettles JH, Jenkins JL, Bender A, Deng Z, Davies JW, Glick M. Bridging chemical and biological space: "target fishing" using 2D and 3D molecular descriptors. J. Med. Chem. 49(23), 6802-6810 (2006).
-
(2006)
J. Med. Chem.
, vol.49
, Issue.23
, pp. 6802-6810
-
-
Nettles, J.H.1
Jenkins, J.L.2
Bender, A.3
Deng, Z.4
Davies, J.W.5
Glick, M.6
-
51
-
-
2342565108
-
Prediction of biological targets using probabilistic neural networks and atom-type descriptors
-
Niwa T. Prediction of biological targets using probabilistic neural networks and atom-type descriptors. J. Med. Chem. 47(10), 2645-2650 (2004).
-
(2004)
J. Med. Chem.
, vol.47
, Issue.10
, pp. 2645-2650
-
-
Niwa, T.1
|