-
2
-
-
0035324944
-
Molecular complexity and its impact on the probability of finding leads for drug discovery
-
Hann, M.M., Leach, A.R., Harper, G.: Molecular Complexity and Its Impact on the Probability of Finding Leads for Drug Discovery. Journal of Chemical Information and Computer Sciences 41(3), 856-864 (2001)
-
(2001)
Journal of Chemical Information and Computer Sciences
, vol.41
, Issue.3
, pp. 856-864
-
-
Hann, M.M.1
Leach, A.R.2
Harper, G.3
-
3
-
-
0031024171
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
Lipinski, C.A., Lombardo, F., Dominy, B.W., Feeney, P.J.: Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug Delivery Rev. 23(1-3), 3-25 (1997)
-
(1997)
Adv. Drug Delivery Rev.
, vol.23
, Issue.1-3
, pp. 3-25
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
4
-
-
0032572819
-
Can We Learn to Distinguish between "drug-like" and "nondrug-like" Molecules?
-
Ajay, W., Walters, W.P., Murcko, M.A.: Can We Learn To Distinguish between "Drug-like" and "Nondrug-like" Molecules? J. Med. Chem. 41(18), 3314-3324 (1998)
-
(1998)
J. Med. Chem.
, vol.41
, Issue.18
, pp. 3314-3324
-
-
Ajay, W.1
Walters, W.P.2
Murcko, M.A.3
-
5
-
-
0032572816
-
A scoring scheme for discriminating between drugs and nondrugs
-
Sadowski, J., Kubinyi, H.: A scoring scheme for discriminating between drugs and nondrugs. J. Med. Chem. 41, 3325-3329 (1998)
-
(1998)
J. Med. Chem.
, vol.41
, pp. 3325-3329
-
-
Sadowski, J.1
Kubinyi, H.2
-
6
-
-
0141994392
-
Drugs and nondrugs: An effective discrimination with topological methods and artificial neural networks
-
Murcia-Soler, M., Pérez-Giménez, F., García-March, F.J., Salabert-Salvador, M.T., Díaz-Villanueva, W., Castro-Bleda, M.J.: Drugs and nondrugs: an effective discrimination with topological methods and artificial neural networks. J. Chem. Inf. Comput. Sci. 43(5), 1688-1702 (2003)
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, Issue.5
, pp. 1688-1702
-
-
Murcia-Soler, M.1
Pérez-Giménez, F.2
García-March, F.J.3
Salabert-Salvador, M.T.4
Díaz-Villanueva, W.5
Castro-Bleda, M.J.6
-
7
-
-
0001376170
-
Potential drugs and nondrugs: Prediction and identification of important structural features
-
Wagener, M., van Geerestein, V.J.: Potential drugs and nondrugs: prediction and identification of important structural features. J. Chem. Inf. Comput. Sci. 40 (2000)
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
-
-
Wagener, M.1
Van Geerestein, V.J.2
-
8
-
-
0035438391
-
Is there a difference between leads and drugs? A historical perspective
-
Oprea, T.I., 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. 41, 1308-1315 (2001)
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1308-1315
-
-
Oprea, T.I.1
Davis, A.M.2
Teague, S.J.3
Leeson, P.D.4
-
9
-
-
0036589285
-
Lead structure searching: Are we looking at the appropriate property?
-
Oprea, T.I.: Lead structure searching: Are we looking at the appropriate property? J. Comput.- Aided Mol. Design 16, 325-334 (2002)
-
(2002)
J. Comput.- Aided Mol. Design
, vol.16
, pp. 325-334
-
-
Oprea, T.I.1
-
10
-
-
0037030653
-
Molecular properties that influence the oral bioavailability of drug candidates
-
Veber, D.F., Johnson, S.R., Cheng, H.-Y., Smith, B.R., Ward, K.W., Kopple, K.D.: Molecular properties that influence the oral bioavailability of drug candidates. J. Med. Chem. 45, 2615-2623 (2002)
-
(2002)
J. Med. Chem.
, vol.45
, pp. 2615-2623
-
-
Veber, D.F.1
Johnson, S.R.2
Cheng, H.-Y.3
Smith, B.R.4
Ward, K.W.5
Kopple, K.D.6
-
11
-
-
11144354973
-
Drug-like annotation and duplicate analysis of a 23-supplier chemical database totalling 2.7 million compounds
-
Baurin, N., Baker, R., Richardson, C.M., Chen, I.-J., Foloppe, N., Potter, A., Jordan, A., Roughley, S., Parratt, M.J., Greaney, P., Morley, D., Hubbard, R.E.: Drug-like Annotation and Duplicate Analysis of a 23-Supplier Chemical Database Totalling 2.7 Million Compounds. Journal of Chemical Information and Modeling 44(2), 643-651 (2004)
-
(2004)
Journal of Chemical Information and Modeling
, vol.44
, Issue.2
, pp. 643-651
-
-
Baurin, N.1
Baker, R.2
Richardson, C.M.3
Chen, I.-J.4
Foloppe, N.5
Potter, A.6
Jordan, A.7
Roughley, S.8
Parratt, M.J.9
Greaney, P.10
Morley, D.11
Hubbard, R.E.12
-
12
-
-
0030044168
-
Structure activity relationships derived by machine learning: The use of atoms and their bond connectivities to predict mutagenicity using inductive logic programming
-
USA
-
King, R.D., Muggleton, S.H., Srinivasan, A., Sternberg, M.J.E.: Structure activity relationships derived by machine learning: The use of atoms and their bond connectivities to predict mutagenicity using inductive logic programming. Proceedings of the National Academy of Sciences, USA 93, 438-442 (1996)
-
(1996)
Proceedings of the National Academy of Sciences
, vol.93
, pp. 438-442
-
-
King, R.D.1
Muggleton, S.H.2
Srinivasan, A.3
Sternberg, M.J.E.4
-
13
-
-
33750204884
-
Representation of molecular structure using quantum topology with inductive logic programming in structure-activity relationships
-
Buttingsrud, B., Ryeng, E., King, R.D., Alsberg, B.K.: Representation of molecular structure using quantum topology with inductive logic programming in structure-activity relationships. Journal of Computer-Aided Molecular Design 20(6), 361-373 (2006)
-
(2006)
Journal of Computer-Aided Molecular Design
, vol.20
, Issue.6
, pp. 361-373
-
-
Buttingsrud, B.1
Ryeng, E.2
King, R.D.3
Alsberg, B.K.4
-
15
-
-
18344379900
-
PowerMV: A software environment for molecular viewing, descriptor generation, data analysis and hit evaluation
-
Liu, K., Feng, J., Young, S.S.: PowerMV: A Software Environment for Molecular Viewing, Descriptor Generation, Data Analysis and Hit Evaluation. J. Chem. Inf. Model. 45, 515-522 (2005)
-
(2005)
J. Chem. Inf. Model.
, vol.45
, pp. 515-522
-
-
Liu, K.1
Feng, J.2
Young, S.S.3
-
16
-
-
33745359822
-
The blue obelisk - Interoperability in chemical informatics
-
Guha, R., Howard, M.T., Hutchison, G.R., Murray-Rust, P., Rzepa, H., Steinbeck, C., Wegner, J.K., Willighagen, E.: The Blue Obelisk - Interoperability in Chemical Informatics. J. Chem. Inf. Model. 46(3), 991-998 (2006)
-
(2006)
J. Chem. Inf. Model.
, vol.46
, Issue.3
, pp. 991-998
-
-
Guha, R.1
Howard, M.T.2
Hutchison, G.R.3
Murray-Rust, P.4
Rzepa, H.5
Steinbeck, C.6
Wegner, J.K.7
Willighagen, E.8
-
17
-
-
0002495781
-
Recent investigations into relational data base systems
-
April 23, republished in Proc. 1974 Congress, Stockholm, Sweden. North-Holland, New York (1974
-
Codd, E.F.: Recent Investigations into Relational Data Base Systems. IBM Research Report RJ1385 (April 23, 1974); republished in Proc. 1974 Congress, Stockholm, Sweden. North-Holland, New York (1974)
-
(1974)
IBM Research Report RJ1385
-
-
Codd, E.F.1
-
18
-
-
0032069371
-
Top-down induction of first order logical decision trees
-
Blockeel, H., De Raedt, L.: Top-down induction of first order logical decision trees. Artificial Intelligence 101(1-2), 285-297 (1998)
-
(1998)
Artificial Intelligence
, vol.101
, Issue.1-2
, pp. 285-297
-
-
Blockeel, H.1
De Raedt, L.2
|