-
1
-
-
33749994108
-
Solubility: It's not for Physical Chemists
-
Bhattachar, S. N.; Deschenes, L.; Wesley, J. A. Solubility: It's not for Physical Chemists. Drug Discovery Today 2006, 11, 1012-1018.
-
(2006)
Drug Discovery Today
, vol.11
, pp. 1012-1018
-
-
Bhattachar, S.N.1
Deschenes, L.2
Wesley, J.A.3
-
2
-
-
44049097923
-
Rational Approach to the Selection of a Diverse Set of Compounds for in Vitro Screening against CNS Therapeutic Targets Utilizing Nucleo, a Cheminformatic and Modelling Platform
-
Manuscript submitted
-
Maccari, L.; Andreini, M.; Benn, A.; Cesari, L.; Coniglio, S.; Fruscoloni, D.; Paoli, F.; Padova, A. Rational Approach to the Selection of a Diverse Set of Compounds for in Vitro Screening against CNS Therapeutic Targets Utilizing Nucleo, a Cheminformatic and Modelling Platform. Manuscript submitted.
-
-
-
Maccari, L.1
Andreini, M.2
Benn, A.3
Cesari, L.4
Coniglio, S.5
Fruscoloni, D.6
Paoli, F.7
Padova, A.8
-
3
-
-
4043112686
-
Global and Local Computational Models for Aqueous Solubility Prediction of Drug-like Molecules
-
Bergstrom, C. A. S.; Wassvik, C. M.; Norinder, U.; Luthman, K.; Artursson, P. Global and Local Computational Models for Aqueous Solubility Prediction of Drug-like Molecules. J. Chem. Inf. Comput. Sci. 2004, 44, 1477-1488.
-
(2004)
J. Chem. Inf. Comput. Sci
, vol.44
, pp. 1477-1488
-
-
Bergstrom, C.A.S.1
Wassvik, C.M.2
Norinder, U.3
Luthman, K.4
Artursson, P.5
-
4
-
-
34247186391
-
Accurate Solubility Prediction with Error Bars for Electrolytes: A Machine Learning Approach
-
Schwaighofer, A.; Schroeter, T.; Mika, S.; Laub, J.; ter Laak, A.; Sulze, D.; Ganzer, U.; Heinrich, N.; Muller, K. R. Accurate Solubility Prediction with Error Bars for Electrolytes: A Machine Learning Approach. J. Chem. Inf. Model. 2007, 47, 407-424.
-
(2007)
J. Chem. Inf. Model
, vol.47
, pp. 407-424
-
-
Schwaighofer, A.1
Schroeter, T.2
Mika, S.3
Laub, J.4
ter Laak, A.5
Sulze, D.6
Ganzer, U.7
Heinrich, N.8
Muller, K.R.9
-
5
-
-
0001645890
-
Estimation of Aqueous Solubility for a Diverse Set of Organic Compounds Based on Molecular Topology
-
Huuskonen, J. Estimation of Aqueous Solubility for a Diverse Set of Organic Compounds Based on Molecular Topology. J. Chem. Inf. Comput. Sci. 2000, 40, 773-777.
-
(2000)
J. Chem. Inf. Comput. Sci
, vol.40
, pp. 773-777
-
-
Huuskonen, J.1
-
6
-
-
0347419177
-
Prediction of Aqueous Solubility of Organic Compounds by Topological Descriptors
-
Yan, A.; Gasteiger, J. Prediction of Aqueous Solubility of Organic Compounds by Topological Descriptors. QSAR Comb. Sci 2003, 22, 821-829.
-
(2003)
QSAR Comb. Sci
, vol.22
, pp. 821-829
-
-
Yan, A.1
Gasteiger, J.2
-
7
-
-
0037498037
-
Prediction of Aqueous Solubility and Partition Coefficient by a Genetic Algorithm Based Descriptor Selection
-
Wegner, J. K.; Zell, A. Prediction of Aqueous Solubility and Partition Coefficient by a Genetic Algorithm Based Descriptor Selection. J. Chem. Inf. Comput. Sci. 2003, 43, 1077-1084.
-
(2003)
J. Chem. Inf. Comput. Sci
, vol.43
, pp. 1077-1084
-
-
Wegner, J.K.1
Zell, A.2
-
8
-
-
0037361981
-
Prediction of Aqueous Solubility of Organic Compounds Based on a 3D Structure Representation
-
Yan, A.; Gasteiger, J. Prediction of Aqueous Solubility of Organic Compounds Based on a 3D Structure Representation. J. Chem. Inf. Comput. Sci. 2003, 43, 429-434.
-
(2003)
J. Chem. Inf. Comput. Sci
, vol.43
, pp. 429-434
-
-
Yan, A.1
Gasteiger, J.2
-
9
-
-
0035498340
-
Development of Quantitative Structure-Property Relationship Models for Early ADME Evaluation on Drug Discovery. 1. Aqueous Solubility
-
Liu, R.; Sun, H.; So, S. S. Development of Quantitative Structure-Property Relationship Models for Early ADME Evaluation on Drug Discovery. 1. Aqueous Solubility. J. Chem. Inf. Comput. Sci. 2001, 41, 1633-1639.
-
(2001)
J. Chem. Inf. Comput. Sci
, vol.41
, pp. 1633-1639
-
-
Liu, R.1
Sun, H.2
So, S.S.3
-
10
-
-
0035526164
-
Search for Predictive Generic Model of Aqueous Solubiltiy Using Bayesian Neural Nets
-
Bruneau, P. Search for Predictive Generic Model of Aqueous Solubiltiy Using Bayesian Neural Nets. J. Chem. Inf. Comput. Sci. 2001, 41, 1605-1616.
-
(2001)
J. Chem. Inf. Comput. Sci
, vol.41
, pp. 1605-1616
-
-
Bruneau, P.1
-
11
-
-
0035470294
-
A Fuzzy ARTMAP Based on Quantitative Structure-Property Relationships (QSPRs) for Predicting Aqueous Solubility of Organic Compounds
-
Yaffe, D.; Cohen, Y.; Espinosa, G.; Arenas, A.; Giralt, F. A Fuzzy ARTMAP Based on Quantitative Structure-Property Relationships (QSPRs) for Predicting Aqueous Solubility of Organic Compounds. J. Chem. Inf. Comput. Sci. 2001, 41, 1177-1207.
-
(2001)
J. Chem. Inf. Comput. Sci
, vol.41
, pp. 1177-1207
-
-
Yaffe, D.1
Cohen, Y.2
Espinosa, G.3
Arenas, A.4
Giralt, F.5
-
12
-
-
0036757543
-
High-Throughput, in Silico Prediction of Aqueous Solubility Based on One- and Two-Dimensional Descriptors
-
Engkvist, O.; Wrede, P. High-Throughput, in Silico Prediction of Aqueous Solubility Based on One- and Two-Dimensional Descriptors. J. Chem. Inf. Comput. Sci. 2002, 42, 1247-1249.
-
(2002)
J. Chem. Inf. Comput. Sci
, vol.42
, pp. 1247-1249
-
-
Engkvist, O.1
Wrede, P.2
-
13
-
-
85135599776
-
-
Yan, A.; Gasteiger, J.; Krug, M.; Anzali, S. Linear and Non Linear Functions on Modeling of Aqueous Solubility of Organic Compounds by Two Structure Representation Methods. J. Comput.-Aided Mol. Des. 2004, 18, 75-87.
-
Yan, A.; Gasteiger, J.; Krug, M.; Anzali, S. Linear and Non Linear Functions on Modeling of Aqueous Solubility of Organic Compounds by Two Structure Representation Methods. J. Comput.-Aided Mol. Des. 2004, 18, 75-87.
-
-
-
-
14
-
-
8544221141
-
Towards Optimal Descriptor Subset Selection with Support Vector Machines in Classification and regression
-
Frohlich, H.; Wegner, J. K.; Zell, A. Towards Optimal Descriptor Subset Selection with Support Vector Machines in Classification and regression. QSAR Comb. Sci. 2004, 23, 311-318.
-
(2004)
QSAR Comb. Sci
, vol.23
, pp. 311-318
-
-
Frohlich, H.1
Wegner, J.K.2
Zell, A.3
-
15
-
-
0345548663
-
Support Vector Machines for the Estimation of Aqueous Solubility
-
Lind, P.; Maltseva, T. Support Vector Machines for the Estimation of Aqueous Solubility. J. Chem. Inf. Comput. Sci. 2003, 43, 1855-1859.
-
(2003)
J. Chem. Inf. Comput. Sci
, vol.43
, pp. 1855-1859
-
-
Lind, P.1
Maltseva, T.2
-
16
-
-
0142010616
-
Solubility Prediction by Recursive Partitioning
-
Xia, X.; Maliski, E.; Cheetham, J.; Poppe, L. Solubility Prediction by Recursive Partitioning. Pharm. Res. 2003, 20, 1634-1640.
-
(2003)
Pharm. Res
, vol.20
, pp. 1634-1640
-
-
Xia, X.1
Maliski, E.2
Cheetham, J.3
Poppe, L.4
-
17
-
-
0003404132
-
-
Umetrics AB, Umea, Sweden
-
Eriksson, L.; Johansson, E.; Kettameg-Wold, N.; Wold, S. PLS In Multi and Megavariate Data Analysis Using Projection Methods (PCA & PLS); Umetrics AB.: Umea, Sweden, 1999; pp 69-112.
-
(1999)
PLS In Multi and Megavariate Data Analysis Using Projection Methods (PCA & PLS)
, pp. 69-112
-
-
Eriksson, L.1
Johansson, E.2
Kettameg-Wold, N.3
Wold, S.4
-
18
-
-
0033800498
-
-
Cruciani, G.; Pastor, M.; Guba, W. VolSurf: A New Tool for the Pharmacokinetic Optimization of Lead Compounds. Eur. J. Pharm. Sci. 2000, 11, S29-S39.
-
Cruciani, G.; Pastor, M.; Guba, W. VolSurf: A New Tool for the Pharmacokinetic Optimization of Lead Compounds. Eur. J. Pharm. Sci. 2000, 11, S29-S39.
-
-
-
-
19
-
-
85128247579
-
-
Catana, C.; Gao, H.; Orrenius, C.; Stouten, P. F. W. Linear and Nonlinear Methods in Modeling the Aqueous Solubility of Organic Compounds. J. Chem. Inf. Model. 2005, 45, 170-176.
-
Catana, C.; Gao, H.; Orrenius, C.; Stouten, P. F. W. Linear and Nonlinear Methods in Modeling the Aqueous Solubility of Organic Compounds. J. Chem. Inf. Model. 2005, 45, 170-176.
-
-
-
-
20
-
-
2942704243
-
Estimating Aqueous Solubility Directly from Molecular Structure
-
Delaney, J. S. ESOL: Estimating Aqueous Solubility Directly from Molecular Structure. J. Chem. Inf. Comput. Sci. 2004, 44, 1000-1005.
-
(2004)
J. Chem. Inf. Comput. Sci
, vol.44
, pp. 1000-1005
-
-
Delaney, J.S.E.1
-
22
-
-
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. 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
-
23
-
-
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. 2002, 45, 2615-2623.
-
(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
-
24
-
-
33846892037
-
Predicting Penetration across the Blood-Brain Barrier from Simple Descriptors and Fragmentation Schemes
-
Zhao, Y. H.; Abraham, M. H.; Ibrahim, A.; Fish, P. V.; Cole, S.; Lewis, M. L.; de Groot, M. J.; Reynolds, D. P. Predicting Penetration across the Blood-Brain Barrier from Simple Descriptors and Fragmentation Schemes. J. Chem. Inf. Model. 2007, 47, 170-175.
-
(2007)
J. Chem. Inf. Model
, vol.47
, pp. 170-175
-
-
Zhao, Y.H.1
Abraham, M.H.2
Ibrahim, A.3
Fish, P.V.4
Cole, S.5
Lewis, M.L.6
de Groot, M.J.7
Reynolds, D.P.8
-
25
-
-
0141923641
-
Identification and Prediction of Promiscuous Aggregating Inhibitors among Known Drugs
-
Seidler, J.; McGovern, S. L.; Doman, T. N.; Shoichet, B. K. Identification and Prediction of Promiscuous Aggregating Inhibitors among Known Drugs. J. Med. Chem. 2003, 46, 4477-4486.
-
(2003)
J. Med. Chem
, vol.46
, pp. 4477-4486
-
-
Seidler, J.1
McGovern, S.L.2
Doman, T.N.3
Shoichet, B.K.4
-
27
-
-
13244298996
-
Physicochemical Profiling: Overview of the Screens
-
Kerns, E. H.; Di, L. Physicochemical Profiling: Overview of the Screens. Drug Discovery Today: Technol. 2004, 4, 343-348.
-
(2004)
Drug Discovery Today: Technol
, vol.4
, pp. 343-348
-
-
Kerns, E.H.1
Di, L.2
-
28
-
-
44049084969
-
-
U.K
-
Schrodinger, Quatro House, Frimley Road, Camberley GU16 7ER, U.K. (http://www.schrodinger.com).
-
Frimley Road, Camberley GU16
-
-
-
29
-
-
44049103088
-
-
Software and documentation from Accelrys Inc, 9685 Scranton Road CA 92121-3752
-
Software and documentation from Accelrys Inc., 9685 Scranton Road, San Diego, CA 92121-3752 (http://www.accelrys.com/).
-
-
-
San Diego, C.A.1
-
30
-
-
44049106050
-
-
http://openbabel.sourceforge.net.
-
-
-
-
31
-
-
0030056288
-
Improved Method for Estimating Water Solubility from Octanol/Water Partition Coefficient
-
Meylan, W. M.; Howard, P. H.; Boethling, R. S. Improved Method for Estimating Water Solubility from Octanol/Water Partition Coefficient. Environ. Toxicol. Chem. 1996, 15, 100-106.
-
(1996)
Environ. Toxicol. Chem
, vol.15
, pp. 100-106
-
-
Meylan, W.M.1
Howard, P.H.2
Boethling, R.S.3
|