-
1
-
-
13844312649
-
ZINC - A free database of commercially available compounds for virtual screening
-
DOI 10.1021/ci049714+
-
Irwin, J. J.; Shoichet, B. K. ZINC: A free database of commercially available compounds for virtual screening J. Chem. Inf. Model. 2005, 45, 177-182 (Pubitemid 40736970)
-
(2005)
Journal of Chemical Information and Modeling
, vol.45
, Issue.1
, pp. 177-182
-
-
Irwin, J.J.1
Shoichet, B.K.2
-
2
-
-
67649619336
-
970 million druglike small molecules for virtual screening in the chemical universe database GDB-13
-
Blum, L. C.; Reymond, J.-L. 970 million druglike small molecules for virtual screening in the chemical universe database GDB-13 J. Am. Chem. Soc. 2009, 131, 8732-8733
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 8732-8733
-
-
Blum, L.C.1
Reymond, J.-L.2
-
3
-
-
65249142225
-
Comparison of ligand- and structure-based virtual screening on the DUD data set
-
von Korff, M.; Freyss, J.; Sander, T. Comparison of ligand- and structure-based virtual screening on the DUD data set J. Chem. Inf. Model. 2009, 49, 209-231
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 209-231
-
-
Von Korff, M.1
Freyss, J.2
Sander, T.3
-
4
-
-
34547673017
-
Comparison of topological, shape, and docking methods in virtual screening
-
DOI 10.1021/ci700052x
-
McGaughey, G. B.; Sheridan, R. P.; Bayly, C. I.; Culberson, J. C.; Kreatsoulas, C.; Lindsley, S.; Maiorov, V.; Truchon, J.-F.; Cornell, W. D. Comparison of topological, shape, and docking methods in virtual screening J. Chem. Inf. Model. 2007, 47, 1504-1519 (Pubitemid 47210053)
-
(2007)
Journal of Chemical Information and Modeling
, vol.47
, Issue.4
, pp. 1504-1519
-
-
McGaughey, G.B.1
Sheridan, R.P.2
Bayly, C.I.3
Culberson, J.C.4
Kreatsoulas, C.5
Lindsley, S.6
Maiorov, V.7
Truchon, J.-F.8
Cornell, W.D.9
-
5
-
-
34247228558
-
Bounds and algorithms for fast exact searches of chemical fingerprints in linear and sublinear time
-
DOI 10.1021/ci600358f
-
Swamidass, S. J.; Baldi, P. Bounds and algorithms for fast exact searches of chemical fingerprints in linear and sublinear time J. Chem. Inf. Model. 2007, 47, 302-317 (Pubitemid 46615935)
-
(2007)
Journal of Chemical Information and Modeling
, vol.47
, Issue.2
, pp. 302-317
-
-
Swamidass, S.J.1
Baldi, P.2
-
6
-
-
49449099341
-
Speeding up chemical database searches using a proximity filter based on the logical exclusive or
-
Baldi, P.; Hirschberg, D. S.; Nasr, R. J. Speeding up chemical database searches using a proximity filter based on the logical exclusive OR J. Chem. Inf. Model. 2010, 48, 1367-1378
-
(2010)
J. Chem. Inf. Model.
, vol.48
, pp. 1367-1378
-
-
Baldi, P.1
Hirschberg, D.S.2
Nasr, R.J.3
-
7
-
-
65249127524
-
Compressed binary bit trees: A New data structure for accelerating database searching
-
Smellie, A. Compressed binary bit trees: A New data structure for accelerating database searching J. Chem. Inf. Model. 2009, 49, 257-262
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 257-262
-
-
Smellie, A.1
-
8
-
-
77649171863
-
A tree-based method for the rapid screening of chemical fingerprints
-
Kristensen, T. G.; Nielsen, J.; Pedersen, C. N. S. A tree-based method for the rapid screening of chemical fingerprints Algorithms Mol. Biol. 2010, 5, 9:1-10
-
(2010)
Algorithms Mol. Biol.
, vol.5
, pp. 91-10
-
-
Kristensen, T.G.1
Nielsen, J.2
Pedersen, C.N.S.3
-
9
-
-
77954455522
-
Transforming Tanimoto queries on real valued vectors to range queries in Euclidian space
-
Kristensen, T. G. Transforming Tanimoto queries on real valued vectors to range queries in Euclidian space J. Math. Chem. 2010, 48, 287-289
-
(2010)
J. Math. Chem.
, vol.48
, pp. 287-289
-
-
Kristensen, T.G.1
-
10
-
-
18344367660
-
LINGO, an efficient holographic text based method to calculate biophysical properties and intermolecular similarities
-
DOI 10.1021/ci0496797
-
Vidal, D.; Thormann, M.; Pons, M. LINGO: An efficient holographic text-based method to calculate biophysical properties and intermolecular similarities J. Chem. Inf. Model. 2005, 45, 386-393 (Pubitemid 40635347)
-
(2005)
Journal of Chemical Information and Modeling
, vol.45
, Issue.2
, pp. 386-393
-
-
Vidal, D.1
Thormann, M.2
Pons, M.3
-
11
-
-
0023965741
-
SMILES, A CHEMICAL LANGUAGE AND INFORMATION SYSTEM. 1. INTRODUCTION TO METHODOLOGY AND ENCODING RULES
-
Weininger, D. SMILES: A chemical language and information system. 1. Introduction to methodology and encoding rules J. Chem. Inf. Comput. Sci. 1988, 28, 31-36 (Pubitemid 18574254)
-
(1988)
Journal of Chemical Information and Computer Sciences
, vol.28
, Issue.1
, pp. 31-36
-
-
Weininger David1
-
12
-
-
33750336399
-
Lingos, finite state machines, and fast similarity searching
-
DOI 10.1021/ci6002152
-
Grant, J. A.; Haigh, J. A.; Pickup, B. T.; Nicholls, A.; Sayle, R. A. Lingos, finite state machines, and fast similarity searching J. Chem. Inf. Model. 2006, 46, 1912-1918 (Pubitemid 44625962)
-
(2006)
Journal of Chemical Information and Modeling
, vol.46
, Issue.5
, pp. 1912-1918
-
-
Grant, J.A.1
Haigh, J.A.2
Pickup, B.T.3
Nicholls, A.4
Sayle, R.A.5
-
13
-
-
0016518897
-
Efficient string matching: An aid to bibliographic search
-
Aho, A. V.; Corasick, M. J. Efficient string matching: An aid to bibliographic search Commun. ACM 1975, 18, 333-340
-
(1975)
Commun. ACM
, vol.18
, pp. 333-340
-
-
Aho, A.V.1
Corasick, M.J.2
-
14
-
-
77952004390
-
SIML: A fast SIMD algorithm for calculating LINGO chemical similarities on GPUs and CPUs
-
Haque, I. S.; Pande, V. S.; Walters, W. P. SIML: A fast SIMD algorithm for calculating LINGO chemical similarities on GPUs and CPUs J. Chem. Inf. Model. 2010, 50, 560-564
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 560-564
-
-
Haque, I.S.1
Pande, V.S.2
Walters, W.P.3
-
16
-
-
52649086729
-
-
Proceedings of the 2008 IEEE 24th International Conference on Data Engineering.
-
Li, C.; Lu, J.; Lu, Y. Efficient Merging and Filtering Algorithms for Approximate String Searches, Proceedings of the 2008 IEEE 24th International Conference on Data Engineering, Cancún, Mexico, April 7-12, 2008.
-
(2008)
Efficient Merging and Filtering Algorithms for Approximate String Searches
-
-
Li, C.1
Lu, J.2
Lu, Y.3
-
17
-
-
0037361967
-
The Chemistry Development Kit (CDK): An open-source java library for chemo- and bioinformatics
-
Steinbeck, C.; Han, Y.; Kuhn, S.; Horlacher, O.; Luttmann, E.; Willighagen, E. The Chemistry Development Kit (CDK): An open-source java library for chemo- and bioinformatics J. Chem. Inf. Comput. Sci. 2003, 43, 493-500
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 493-500
-
-
Steinbeck, C.1
Han, Y.2
Kuhn, S.3
Horlacher, O.4
Luttmann, E.5
Willighagen, E.6
-
18
-
-
79953187853
-
-
version 1.7.4; OpenEye Scientific Software: Santa Fe, NM.
-
OEChemTK - C++, version 1.7.4; OpenEye Scientific Software: Santa Fe, NM, 2010.
-
(2010)
OEChemTK - C++
-
-
|