-
2
-
-
0000892020
-
Clustering of large databases of compounds: Using the MDL "Keys" as structural descriptors
-
McGregor, M.J.; Pallai, P.V. Clustering of Large Databases of Compounds: Using the MDL "Keys" as Structural Descriptors. J. Chem. Inf. Comput. Sci. 1997, 37, 443-448.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 443-448
-
-
McGregor, M.J.1
Pallai, P.V.2
-
5
-
-
0002647926
-
Rapid quantification of molecular diversity for selective database acquisition
-
Turner, D.B.; Tyrrell, S.M.; Willett, P. Rapid Quantification of Molecular Diversity for Selective Database Acquisition. J. Chem. Inf. Comput. Sci. 1997, 37, 18-22.
-
(1997)
J. Chem. Inf. Comput. Sci.
, vol.37
, pp. 18-22
-
-
Turner, D.B.1
Tyrrell, S.M.2
Willett, P.3
-
6
-
-
0031024171
-
Experimental computational approaches to estimate solubility permeability in drug discovery development settings
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug. Delivery Rev. 1997, 23, 3-25.
-
(1997)
Adv. Drug. Delivery Rev.
, vol.23
, pp. 3-25
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
7
-
-
0033576601
-
The design of leadlike combinatorial libraries
-
Teague, S.J.; Davis, A.M.; Leeson, P.D.; Oprea, T. The Design of Leadlike Combinatorial Libraries. Angew. Chem., Int. Ed. Engl. 1999, 38, 3743-3748.
-
(1999)
Angew. Chem., Int. Ed. Engl.
, vol.38
, pp. 3743-3748
-
-
Teague, S.J.1
Davis, A.M.2
Leeson, P.D.3
Oprea, T.4
-
8
-
-
0035438391
-
Is there a difference between leads and drugs? A historical perspective
-
Oprea, T.L.; Davis, A.M.; Teague, S.J.; Leeson, P.D. Is There a Difference between Leads and Drugs? A Historical Perspective. J. Chem. Inf. Comput. Sci. 2001, 41, 1308-1315.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1308-1315
-
-
Oprea, T.L.1
Davis, A.M.2
Teague, S.J.3
Leeson, P.D.4
-
9
-
-
0033104653
-
Statistical investigation into the structural complementarity of natural products and synthetic compounds
-
Henkel, T.; Brunne, R.M.; Müller, H.; Reichel, F. Statistical Investigation into the Structural Complementarity of Natural Products and Synthetic Compounds. Angew. Chem., Int. Ed. Engl. 1999, 38, 643-647.
-
(1999)
Angew. Chem., Int. Ed. Engl.
, vol.38
, pp. 643-647
-
-
Henkel, T.1
Brunne, R.M.2
Müller, H.3
Reichel, F.4
-
10
-
-
0030191311
-
Stigmata: An algorithm to determine structural commonalities in diverse datasets
-
Shemetulskis, N.E.; Weininger, D.; Blankley, C.J.; Yang, J.J.; Humblet, C. Stigmata: An Algorithm To Determine Structural Commonalities in Diverse Datasets. J. Chem. Inf. Comput. Sci. 1996, 36, 862-871.
-
(1996)
J. Chem. Inf. Comput. Sci.
, vol.36
, pp. 862-871
-
-
Shemetulskis, N.E.1
Weininger, D.2
Blankley, C.J.3
Yang, J.J.4
Humblet, C.5
-
11
-
-
0035263414
-
Mini-fingerprints detect similar activity of receptor ligands previously recognized only by three-dimensional pharmacophore-based methods
-
Xue, L.; Stahura, F.L.; Godden, J.W.; Bajorath, J. Mini-fingerprints Detect Similar Activity of Receptor Ligands Previously Recognized Only by Three-Dimensional Pharmacophore-Based Methods. J. Chem. Inf. Comput. Sci. 2001, 41, 394-401.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 394-401
-
-
Xue, L.1
Stahura, F.L.2
Godden, J.W.3
Bajorath, J.4
-
12
-
-
0035324939
-
Fingerprint scaling increases the probability of identifying molecules with similar activity in virtual screening calculations
-
Xue, L.; Stahura, F.L.; Godden, J.W.; Bajorath, J. Fingerprint Scaling Increases the Probability of Identifying Molecules with Similar Activity in Virtual Screening Calculations. J. Chem. Inf. Comput. Sci. 2001, 41, 746-753.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 746-753
-
-
Xue, L.1
Stahura, F.L.2
Godden, J.W.3
Bajorath, J.4
-
13
-
-
0030815955
-
Designing combinatorial library mixtures using a genetic algorithm
-
Brown, R.D.; Martin, Y.C. Designing Combinatorial Library Mixtures Using a Genetic Algorithm. J. Med. Chem. 1997, 40, 2304-2313.
-
(1997)
J. Med. Chem.
, vol.40
, pp. 2304-2313
-
-
Brown, R.D.1
Martin, Y.C.2
-
14
-
-
0000736470
-
Design of screening libraries biased for pharmaceutical discovery
-
Koehler, R.T.; Villar, H.O. Design of Screening Libraries Biased for Pharmaceutical Discovery. J. Comput. Chem. 2000, 21, 1145-1152.
-
(2000)
J. Comput. Chem.
, vol.21
, pp. 1145-1152
-
-
Koehler, R.T.1
Villar, H.O.2
-
15
-
-
0029783934
-
Neighborhood behavior: A useful concept for validation of "molecular diversity" descriptors
-
Patterson, D.E.; Cramer, R.D.; Ferguson, A.M.; Clark, R.D.; Weinberger, L.E. Neighborhood Behavior: A Useful Concept for Validation of "Molecular Diversity" Descriptors. J. Med. Chem. 1996, 39, 3049-3059.
-
(1996)
J. Med. Chem.
, vol.39
, pp. 3049-3059
-
-
Patterson, D.E.1
Cramer, R.D.2
Ferguson, A.M.3
Clark, R.D.4
Weinberger, L.E.5
-
16
-
-
0030943408
-
Selecting optimally diverse compounds from structure databases: A validation study of two-dimensional and three-dimensional molecular descriptors
-
Matter, H. Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors. J. Med. Chem. 1997, 40, 1219-1229.
-
(1997)
J. Med. Chem.
, vol.40
, pp. 1219-1229
-
-
Matter, H.1
-
17
-
-
0002092433
-
Bit-string methods for selective compound acquisition
-
Rhodes, N.; Willet, P.; Dunbar, J.B., Jr.; Humblet, C. Bit-String Methods for Selective Compound Acquisition. J. Chem. Inf. Comput. Sci. 2000, 40, 210-214.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 210-214
-
-
Rhodes, N.1
Willet, P.2
Dunbar J.B., Jr.3
Humblet, C.4
-
18
-
-
0012035316
-
Customization for chemical database applications
-
Warr, W.A., Ed.; Springer-Verlag: Berlin, and references therein
-
Ahrens, E.K.F. Customization for Chemical Database Applications. In Chemical Structures; The International Language of Chemistry; Warr, W.A., Ed.; Springer-Verlag: Berlin, 1988; pp 97-111, and references therein.
-
(1988)
Chemical Structures; The International Language of Chemistry
, pp. 97-111
-
-
Ahrens, E.K.F.1
-
19
-
-
0012065489
-
Structure searching in chemical databases by direct lookup methods
-
Christie, B.D.; Leland, B.A.; Nourse, J.G. Structure Searching in Chemical Databases by Direct Lookup Methods. J. Chem. Inf. Comput. Sci. 1993, 33, 545-547.
-
(1993)
J. Chem. Inf. Comput. Sci.
, vol.33
, pp. 545-547
-
-
Christie, B.D.1
Leland, B.A.2
Nourse, J.G.3
-
20
-
-
0012035317
-
-
MDL Information Systems, Inc., 14600 Catalina Street, San Leandro, CA 94577
-
MDL Information Systems, Inc., 14600 Catalina Street, San Leandro, CA 94577.
-
-
-
-
21
-
-
0012090154
-
Substructure search on very large files using tree-structured databases
-
Warr, W.E., Ed.; Springer-Verlag: Berlin
-
Nagy, M.Z.; Kuzics, S.; Veszpremi, T.; Bruck, P. Substructure Search on Very Large Files using Tree-Structured Databases. In Chemical Structures; The International Language of Chemistry; Warr, W.E., Ed.; Springer-Verlag: Berlin, 1988; pp 127-130.
-
(1988)
Chemical Structures; The International Language of Chemistry
, pp. 127-130
-
-
Nagy, M.Z.1
Kuzics, S.2
Veszpremi, T.3
Bruck, P.4
-
22
-
-
0029240364
-
Predicting ligand binding to proteins by affinity fingerprinting
-
Kauvar, L.M.; Higgins, D.L.; Villar, H.O.; Sportsman, J.R.; Engqvist-Goldstein, A.; Bukar, R.; Bauer, K.E.; Dilley, H.; Rocke, D.M. Predicting ligand binding to proteins by affinity fingerprinting. Chem. Biol. 1995, 2, 107-118.
-
(1995)
Chem. Biol.
, vol.2
, pp. 107-118
-
-
Kauvar, L.M.1
Higgins, D.L.2
Villar, H.O.3
Sportsman, J.R.4
Engqvist-Goldstein, A.5
Bukar, R.6
Bauer, K.E.7
Dilley, H.8
Rocke, D.M.9
-
23
-
-
0031035181
-
An information-intensive approach to the molecular pharmacology of cancer
-
Weinstein, J.N.; Myers, T.G.; O'Connor, P.M.; Friend, S.H.; Fornace, A.J., Jr.; Kohn, K.W.; Fojo, T.; Bates, S.E.; Rubinstein, L.V.; Anderson, N.L.; Buolamwini, J.K.; van Osdol, W.W.; Monks, A.P.; Scudiero, D.A.; Sausville, E.A.; Zaharevitz, D.W.; Bunow, B.; Viswanadhan, V.N.; Johnson, G.S.; Wittes, R.E.; Paull, K.D. An Information-Intensive Approach to the Molecular Pharmacology of Cancer. Science 1997, 275, 343-349.
-
(1997)
Science
, vol.275
, pp. 343-349
-
-
Weinstein, J.N.1
Myers, T.G.2
O'Connor, P.M.3
Friend, S.H.4
Fornace A.J., Jr.5
Kohn, K.W.6
Fojo, T.7
Bates, S.E.8
Rubinstein, L.V.9
Anderson, N.L.10
Buolamwini, J.K.11
Van Osdol, W.W.12
Monks, A.P.13
Scudiero, D.A.14
Sausville, E.A.15
Zaharevitz, D.W.16
Bunow, B.17
Viswanadhan, V.N.18
Johnson, G.S.19
Wittes, R.E.20
Paull, K.D.21
more..
-
24
-
-
0029744121
-
Molecular similarity based on DOCK-generated fingerprints
-
Briem, H.; Kuntz, I.D. Molecular Similarity Based on DOCK-Generated Fingerprints. J. Med. Chem. 1996, 39, 3401-3408.
-
(1996)
J. Med. Chem.
, vol.39
, pp. 3401-3408
-
-
Briem, H.1
Kuntz, I.D.2
-
25
-
-
0001559521
-
Flexsim-X: A method for the detection of molecules with similar biological activity
-
Lessel, U.F.; Briem, H. Flexsim-X: A Method for the Detection of Molecules with Similar Biological Activity. J. Chem. Inf. Comput. Sci. 2000, 40, 246-253.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 246-253
-
-
Lessel, U.F.1
Briem, H.2
-
26
-
-
0033674645
-
In vitro and in silico affinity fingerprints: Finding similarities beyond structural classes
-
Briem, H.; Lessel, U. In vitro and in silico affinity fingerprints: Finding similarities beyond structural classes. Perspect. Drug Discov. Design 2000, 20, 231-244.
-
(2000)
Perspect. Drug Discov. Design
, vol.20
, pp. 231-244
-
-
Briem, H.1
Lessel, U.2
-
27
-
-
0032149905
-
Feature trees: A new molecular similarity measure based on tree matching
-
Rarey, M.; Dixon, J.S. Feature trees: A new molecular similarity measure based on tree matching. J. Comput.-Aided Mol. Design 1998, 12, 471-490.
-
(1998)
J. Comput.-Aided Mol. Design
, vol.12
, pp. 471-490
-
-
Rarey, M.1
Dixon, J.S.2
-
28
-
-
0012034179
-
The substance module: The representation, storage and searching of complex structures
-
Gushurst, A.J.; Nourse, J.G.; Hounshell, D.; Leland, B.A.; Raich, D.G.; The Substance Module: The Representation, Storage and Searching of Complex Structures. J. Chem. Inf. Comput. Sci. 1991, 31, 447-454.
-
(1991)
J. Chem. Inf. Comput. Sci.
, vol.31
, pp. 447-454
-
-
Gushurst, A.J.1
Nourse, J.G.2
Hounshell, D.3
Leland, B.A.4
Raich, D.G.5
-
29
-
-
0012090879
-
-
Release 2000.2, MDL Information Systems, Inc., 14600 Catalina Street, San Leandro, CA 94577
-
MACCS Drug Data Report, Release 2000.2, MDL Information Systems, Inc., 14600 Catalina Street, San Leandro, CA 94577, 2000.
-
(2000)
MACCS Drug Data Report
-
-
|