-
1
-
-
0034609833
-
Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties
-
Ertl P, Rhode B, Selzer P (2000). "Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties." Journal of Medicinal Chemistry, 43(20), 3714-3717.
-
(2000)
Journal of Medicinal Chemistry
, vol.43
, Issue.20
, pp. 3714-3717
-
-
Ertl, P.1
Rhode, B.2
Selzer, P.3
-
2
-
-
3142671673
-
-
Gasteiger J ed, Wiley-VCH, Weinheim
-
Gasteiger J (ed.) (2003). Handbook of Cheminformatics, volume 1. Wiley-VCH, Weinheim.
-
(2003)
Handbook of Cheminformatics
, vol.1
-
-
-
3
-
-
0001159626
-
Prediction of the Normal Boiling Points of Organic Compounds from Molecular Structures with a Computational Neural Network Model
-
Goll E, Jurs P (1999). "Prediction of the Normal Boiling Points of Organic Compounds from Molecular Structures with a Computational Neural Network Model." Journal of Chemical Information and Computer Science, 39(6), 974-983.
-
(1999)
Journal of Chemical Information and Computer Science
, vol.39
, Issue.6
, pp. 974-983
-
-
Goll, E.1
Jurs, P.2
-
4
-
-
33846818190
-
Generating, Using and Visualizing Molecular Information in R
-
Guha R (2006a). "Generating, Using and Visualizing Molecular Information in R." R News, 3(3), 28-33.
-
(2006)
R News
, vol.3
, Issue.3
, pp. 28-33
-
-
Guha, R.1
-
5
-
-
33846822791
-
-
Guha R 2006b, fingerprint: Functions to Operate on Binary Fingerprint Data. R package version 2.2, URL
-
Guha R (2006b). fingerprint: Functions to Operate on Binary Fingerprint Data. R package version 2.2, URL http://CRAN.R-project. org/.
-
-
-
-
6
-
-
33746932104
-
R-NN Curves: An Intuitive Approach to Outlier Detection Using a Distance Based Method
-
Guha R, Dutta D, Jurs P (2006). "R-NN Curves: An Intuitive Approach to Outlier Detection Using a Distance Based Method." Journal of Chemical Information and Modeling, 46(4), 1713-1722.
-
(2006)
Journal of Chemical Information and Modeling
, vol.46
, Issue.4
, pp. 1713-1722
-
-
Guha, R.1
Dutta, D.2
Jurs, P.3
-
7
-
-
0037835585
-
Analysis and Display of the Size Dependence of Chemical Similarity Coefficients
-
Holliday J, Salim N, Whittle M, Willet P (2003). "Analysis and Display of the Size Dependence of Chemical Similarity Coefficients." Journal of Chemical Information and Computer Science, 43(3), 819-828.
-
(2003)
Journal of Chemical Information and Computer Science
, vol.43
, Issue.3
, pp. 819-828
-
-
Holliday, J.1
Salim, N.2
Whittle, M.3
Willet, P.4
-
8
-
-
13844312649
-
ZINC - A Free Database of Commercially Available Compounds for Virtual Screening
-
Irwin J, Shoichet B (2005). "ZINC - A Free Database of Commercially Available Compounds for Virtual Screening." Journal of Chemical Information and Modeling, 45(1), 177-182.
-
(2005)
Journal of Chemical Information and Modeling
, vol.45
, Issue.1
, pp. 177-182
-
-
Irwin, J.1
Shoichet, B.2
-
10
-
-
33846836846
-
-
JOELib Development Team , A Java-based Cheminformatics Library. URL
-
JOELib Development Team (2006). "JOELib: A Java-based Cheminformatics Library." URL http://www-ra.Informatik.uni-tuebingen.de/ software/joelib/.
-
(2006)
-
-
-
11
-
-
0002024882
-
JChemPaint - Using the Collaborative Forces of the Internet to Develop a Free Editor for 2D Chemical Structures
-
Krause S, Willighagen E, Steinbeck C (2000). "JChemPaint - Using the Collaborative Forces of the Internet to Develop a Free Editor for 2D Chemical Structures." Molecules, 5, 93-98.
-
(2000)
Molecules
, vol.5
, pp. 93-98
-
-
Krause, S.1
Willighagen, E.2
Steinbeck, C.3
-
12
-
-
33846816628
-
-
OpenEye Scientific Software, Inc (2006). OEChem 1.4.2. URL http://www.eyesopen.com/.
-
OpenEye Scientific Software, Inc (2006). "OEChem 1.4.2." URL http://www.eyesopen.com/.
-
-
-
-
13
-
-
33748324384
-
-
R Development Core Team , R Foundation for Statistical Computing, Vienna, Austria. ISBN 3-900051-07-0, URL
-
R Development Core Team (2006). R: A Language and Environment for Statistical Computing. R Foundation for Statistical Computing, Vienna, Austria. ISBN 3-900051-07-0, URL http://www.R-project.org/.
-
(2006)
R: A Language and Environment for Statistical Computing
-
-
-
14
-
-
33745135773
-
Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics
-
Steinbeck C, Hoppe C, Kuhn S, Floris M, Guha R, Willighagen E (2006). "Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics." Current Pharmaceutical Design, 12(17), 2110-2120.
-
(2006)
Current Pharmaceutical Design
, vol.12
, Issue.17
, pp. 2110-2120
-
-
Steinbeck, C.1
Hoppe, C.2
Kuhn, S.3
Floris, M.4
Guha, R.5
Willighagen, E.6
-
15
-
-
0344686488
-
Spline-Fitting with a Genetic Algorithm: A Method for Developing Classification Structure-Activity Relationships
-
Sutherland J, O'Brien L, Weaver D (2003). "Spline-Fitting with a Genetic Algorithm: A Method for Developing Classification Structure-Activity Relationships." Journal of Chemical Information and Computer Science, 43(6), 1906-1915.
-
(2003)
Journal of Chemical Information and Computer Science
, vol.43
, Issue.6
, pp. 1906-1915
-
-
Sutherland, J.1
O'Brien, L.2
Weaver, D.3
-
16
-
-
33846784751
-
-
Temple Lang D, Chambers JM 2005, SJava: The Omegahat Interface for R and Java. Omegahat package version 0.69-0, URL
-
Temple Lang D, Chambers JM (2005). SJava: The Omegahat Interface for R and Java. Omegahat package version 0.69-0, URL http://www.omegahat.org/RSJava/.
-
-
-
-
18
-
-
33846797678
-
-
Urbanek S 2006, rJava: Low-Level R to Java Interface. R package version 0.4-13, URL
-
Urbanek S (2006). rJava: Low-Level R to Java Interface. R package version 0.4-13, URL http://www.rforge.net/rJava/.
-
-
-
-
19
-
-
33646110271
-
Web-Accessible Scientific Workflow System for Performance Monitoring
-
Versteeg R, Richardson A, Rowe T (2006). "Web-Accessible Scientific Workflow System for Performance Monitoring." Environmental Science and Technology, 40(8), 2692-2698.
-
(2006)
Environmental Science and Technology
, vol.40
, Issue.8
, pp. 2692-2698
-
-
Versteeg, R.1
Richardson, A.2
Rowe, T.3
-
20
-
-
18344367660
-
LINGO, An Efficient Holographic Text Based Method to Calculate Biophysical Properties and Intermolecular Similarities
-
Vidal D, Thormann M, Pons M (2005). "LINGO, An Efficient Holographic Text Based Method to Calculate Biophysical Properties and Intermolecular Similarities." Journal of Chemical Information and Modeling, 45(2), 386-393.
-
(2005)
Journal of Chemical Information and Modeling
, vol.45
, Issue.2
, pp. 386-393
-
-
Vidal, D.1
Thormann, M.2
Pons, M.3
-
21
-
-
0000262640
-
A New Atom-Additive Method for Calculating Partition Coefficients
-
Wang R, Fu Y, Lai L (1997). "A New Atom-Additive Method for Calculating Partition Coefficients." Journal of Chemical Information and Computer Science, 37(3), 615-621.
-
(1997)
Journal of Chemical Information and Computer Science
, vol.37
, Issue.3
, pp. 615-621
-
-
Wang, R.1
Fu, Y.2
Lai, L.3
-
22
-
-
84944178665
-
Hierarchical Grouping to Optimize an Objective Function
-
Ward J (1963). "Hierarchical Grouping to Optimize an Objective Function." Journal of the American Statistical Association, 58, 236-244.
-
(1963)
Journal of the American Statistical Association
, vol.58
, pp. 236-244
-
-
Ward, J.1
-
23
-
-
5344244908
-
Chemical Similarity Searching
-
Willet P, Barnard J, Downs G (1998). "Chemical Similarity Searching." Journal of Chemical Information and Computer Science, 38(6), 983-996.
-
(1998)
Journal of Chemical Information and Computer Science
, vol.38
, Issue.6
, pp. 983-996
-
-
Willet, P.1
Barnard, J.2
Downs, G.3
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