nachtalp's library 90 articles Export

	Scaffold-Hopping: How Far Can You Jump? [My Copy] QSAR & Combinatorial Science, Vol. 25, No. 12. (2006), pp. 1162-1171. by Gisbert Schneider, Petra Schneider, Steffen Renner posted to hopping scaffold similarity by nachtalp on 2007-05-15 14:45:52 as along with 1 person LamBras
	Representing Clusters Using a Maximum Common Edge Substructure Algorithm Applied to Reduced Graphs and Molecular Graphs. [My Copy] J Chem Inf Model (20 February 2007) by Eleanor J. Gardiner, Valerie J. Gillet, Peter Willett, David A. Cosgrove posted to clustering graph reduced by nachtalp on 2007-02-22 14:02:24 as along with 2 people apostola sithmein
	Comparison of Shape-Matching and Docking as Virtual Screening Tools [My Copy] J. Med. Chem., Vol. 50, No. 1. (11 January 2007), pp. 74-82. by P. C. D. Hawkins, A. G. Skillman, A. Nicholls posted to ligand-based screening by nachtalp on 2007-01-05 13:02:37 as along with 7 people klexa LamBras BragilMassoud apostola schlauchi daevans thanatos
	Automatic and Efficient Decomposition of Two-Dimensional Structures of Small Molecules for Fragment-Based High-Throughput Docking. [My Copy] J Med Chem, Vol. 49, No. 25. (14 December 2006), pp. 7384-7392. by Peter Kolb, Amedeo Caflisch posted to fragment graph by nachtalp on 2007-01-05 12:33:47 as along with 2 people BragilMassoud daevans
	Viral enzymes. [My Copy] Curr Opin Struct Biol (3 November 2006) by Jeroen R R. Mesters, Jinzhi Tan, Rolf Hilgenfeld posted to biology structural viruses by nachtalp on 2006-11-21 16:49:59 as
	Quantification of insect genome divergence. [My Copy] Trends Genet (8 November 2006) by Evgeny M M. Zdobnov, Peer Bork posted to genomics review by nachtalp on 2006-11-21 15:51:29 as along with 3 people and 1 group indigoviolet balicea maximilianh EisenLab
	Strategies for developing vaccines against H5N1 influenza A viruses. [My Copy] Trends Mol Med, Vol. 12, No. 11. (November 2006), pp. 506-514. by T. Horimoto, Y. Kawaoka posted to h5n1 review by nachtalp on 2006-11-21 14:46:20 as
	Drug addiction: the neurobiology of disrupted self-control. [My Copy] Trends Mol Med (25 October 2006) by Ruben D D. Baler, Nora D D. Volkow posted to addiction drugs neurology review by nachtalp on 2006-11-21 12:48:23 as
	Available from Daylight Chemical Information Systems Inc., 27401 Los Altos, Suite Nr 360, Mission Viejo, CA 92691 [My Copy] posted to fingerprint similarity by nachtalp on 2006-11-15 06:10:05 as along with 1 person schlauchi
	Development and validation of a genetic algorithm for flexible docking. [My Copy] J Mol Biol, Vol. 267, No. 3. (4 April 1997), pp. 727-748. by G. Jones, P. Willett, R. C. Glen, A. R. Leach, R. Taylor posted to docking ga by nachtalp on 2006-11-15 06:06:01 as along with 2 people BragilMassoud schlauchi
	Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function [My Copy] Journal of Computational Chemistry, Vol. 19, No. 14. (6 January 1998), pp. 1639-1662. by Garrett M. Morris, David S. Goodsell, Robert S. Halliday, et al.Ruth Huey, William E. Hart, Richard K. Belew, Arthur J. Olson posted to docking ga by nachtalp on 2006-11-15 06:04:35 as along with 23 people and 2 groups trishul nickolay npt11tpn jamalex joule lna Lombardo_7 karinaecomp oteri A_Coletta_Thesis arlam dgruiz P2324548 yongzhao peprovy tovrstra papatonyhill schlauchi carlescorbi middledomain LamBras andreramme UVA_mag_res Chang group TSRI_MGL
	Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes. [My Copy] J Comput Aided Mol Des, Vol. 11, No. 5. (September 1997), pp. 425-445. by M. D. Eldridge, C. W. Murray, T. R. Auton, G. V. Paolini, R. P. Mee posted to energy_functions by nachtalp on 2006-11-15 06:01:07 as along with 2 people BragilMassoud schlauchi
	The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure. [My Copy] J Comput Aided Mol Des, Vol. 8, No. 3. (June 1994), pp. 243-256. by H. J. Böhm posted to energy_functions by nachtalp on 2006-11-15 05:58:18 as along with 4 people BragilMassoud nickolay papatonyhill schlauchi
	Validation of the general purpose tripos 5.2 force field [My Copy] Journal of Computational Chemistry, Vol. 10, No. 8. (7 September 2004), pp. 982-1012. by Matthew Clark, Richard D. Cramer, Nicole Van Opdenbosch posted to forcefield by nachtalp on 2006-11-15 05:55:31 as along with 3 people Gershom BragilMassoud schlauchi
	A brief history of novel drug discovery technologies. [My Copy] Nat Rev Drug Discov, Vol. 2, No. 4. (April 2003), pp. 321-327. by L. J. Gershell, J. H. Atkins posted to discovery drug review by nachtalp on 2006-11-15 05:32:23 as along with 1 person BragilMassoud
	Drug discovery: a historical perspective. [My Copy] Science, Vol. 287, No. 5460. (17 March 2000), pp. 1960-1964. by J. Drews posted to hts review by nachtalp on 2006-11-15 05:22:45 as along with 12 people and 5 groups jbesnard Yanno BragilMassoud kuhn Borelli sangeetha joergkurtwegner jdiggans ramensky LamBras srp33 yaredo Bioinformatics Molecular-Modelling Drug-Design Cheminformatics insilicodrug
	Chemical genetics: tailoring tools for cell biology. [My Copy] Trends Cell Biol, Vol. 13, No. 5. (May 2003), pp. 270-277. by T. U. Mayer posted to chemical genetics by nachtalp on 2006-11-15 03:12:05 as along with 2 people BragilMassoud jarasch
	Small molecule inhibitor of mitotic spindle bipolarity identified in a phenotype-based screen. [My Copy] Science, Vol. 286, No. 5441. (29 October 1999), pp. 971-974. by T. U. Mayer, T. M. Kapoor, S. J. Haggarty, R. W. King, S. L. Schreiber, T. J. Mitchison posted to hts phenotype-based screening by nachtalp on 2006-11-15 03:11:45 as along with 2 people BragilMassoud jarasch
	- [My Copy] Calcolo, Vol. 9 (1972), 341. by G. Levi posted to graph isomorphism by nachtalp on 2006-11-15 00:18:47 as
	- [My Copy] J. Am. Chem. Soc., Vol. 99 (1976), 7668. by M. Cone, R. Venkataraghavan, F. Mclafferty posted to graph isomorphism by nachtalp on 2006-11-15 00:17:35 as
	- [My Copy] Proc. Int. Conf. Systems, Man and Cybern. (1983), 197. by A. Wong, F. Akinniyi posted to graph isomorphism by nachtalp on 2006-11-15 00:16:07 as
	- [My Copy] Software Pract Exper., Vol. 12 (1982) by J. Mcgregor posted to graph isomorphism by nachtalp on 2006-11-15 00:13:54 as
	Hyperstructure model for chemical structure handling: Techniques for substructure searching [My Copy] J. Chem. Inf. Comput. Sci, Vol. 34, No. 1., 63. by Rd Brown, G. Jones, P. Willett, R. Glen posted to ga graph isomorphism by nachtalp on 2006-11-14 23:20:17 as
	EMCSS: A New Method for Maximal Common Substructure Search [My Copy] J. Chem. Inf. Model., Vol. 37, No. 5. (22 September 1997), pp. 828-834. by T. Wang, J. Zhou posted to ga graph isomorphism by nachtalp on 2006-11-14 23:17:37 as along with 1 person noby
	- [My Copy] IEICE Trans. Inf. & Syst. (1999) by N. Funabiki, J. Kitamichi posted to graph isomorphism by nachtalp on 2006-11-14 23:10:47 as
	- [My Copy] Angew. Chem. Int. Ed. Engl. (1994) by M. Wagener, J. Gasteiger posted to ga graph isomorphism by nachtalp on 2006-11-14 23:09:19 as
	- [My Copy] Commun. ACM, Vol. 16 (1973), 575. by C. Bron, J. Kerbosch posted to clique graph by nachtalp on 2006-11-14 23:05:18 as along with 3 people koerner noby suteanfx
	Maximum common subgraph isomorphism algorithms for the matching of chemical structures. [My Copy] J Comput Aided Mol Des, Vol. 16, No. 7. (July 2002), pp. 521-533. by J. W. Raymond, P. Willett posted to graph review screening by nachtalp on 2006-11-14 21:06:14 as along with 2 people schlauchi noby
	A genetic algorithm for flexible molecular overlay and pharmacophore elucidation. [My Copy] J Comput Aided Mol Des, Vol. 9, No. 6. (December 1995), pp. 532-549. by G. Jones, P. Willett, R. C. Glen posted to ga screening structural superposition by nachtalp on 2006-11-12 22:45:52 as along with 1 person apostola
	FLEXS: a method for fast flexible ligand superposition. [My Copy] J Med Chem, Vol. 41, No. 23. (5 November 1998), pp. 4502-4520. by C. Lemmen, T. Lengauer, G. Klebe posted to ligand-based screening structural superposition by nachtalp on 2006-11-12 01:25:02 as along with 4 people oteri tjimenez schlauchi superpyrin
	Computational methods for the structural alignment of molecules. [My Copy] J Comput Aided Mol Des, Vol. 14, No. 3. (March 2000), pp. 215-232. by C. Lemmen, T. Lengauer posted to alignment review screening structural by nachtalp on 2006-11-10 22:07:49 as along with 4 people BragilMassoud tjimenez schlauchi superpyrin
	Virtual screening - an overview [My Copy] Drug Discovery Today, Vol. 3, No. 4. (April 1998), pp. 160-178. by W. P. Walters, M. T. Stahl, M. A. Murcko posted to review screening by nachtalp on 2006-11-09 22:55:41 as along with 1 person LamBras
	Of molecules and humans. [My Copy] J Med Chem, Vol. 49, No. 22. (2 November 2006), pp. 6429-6434. by J. Gasteiger posted to review by nachtalp on 2006-11-05 14:23:43 as along with 2 people BragilMassoud jarasch
	Graph-based molecular alignment(GMA) [My Copy] submitted by J. Marialke, R. Körner, S. Tietze, J. Apostolakis posted to alignment graph by nachtalp on 2006-11-02 17:46:08 as
	Dijkstra's algorithm [My Copy] In Introduction to Algorithms 2nd edition, pp. 595-599. by T. H. Cormen, C. E. Leiserson, R. L. Rivest, C. Stein posted to algorithm graph by nachtalp on 2006-10-31 01:55:48 as
	Atom Pairs as Molecular Features in Structure-Activity Studies: Definition and Applications [My Copy] Journal of Chemical Information and Computer Sciences, Vol. 25 (1985), pp. 64-73. by R. E. Carhart, D. H. Smith, R. Venkataraghavan posted to fingerprint similarity by nachtalp on 2006-10-31 00:24:16 as along with 2 people Eliamar sim82
	A knowledge-based weighting approach to ligand-based virtual screening. [My Copy] J Chem Inf Model, Vol. 46, No. 2. (r 2006), pp. 587-596. by N. Stiefl, A. Zaliani posted to graph screening similarity by nachtalp on 2006-10-30 20:10:40 as
	Further development of reduced graphs for identifying bioactive compounds. [My Copy] J Chem Inf Comput Sci, Vol. 43, No. 2. (r 2003), pp. 346-356. by E. J. Barker, E. J. Gardiner, V. J. Gillet, P. Kitts, J. Morris posted to graph screening similarity by nachtalp on 2006-10-30 20:09:12 as along with 1 person superpyrin
	Enhancing the effectiveness of virtual screening by fusing nearest neighbor lists: a comparison of similarity coefficients. [My Copy] J Chem Inf Comput Sci, Vol. 44, No. 5. (t 2004), pp. 1840-1848. by M. Whittle, V. J. Gillet, P. Willett, A. Alex, J. Loesel posted to graph screening similarity by nachtalp on 2006-10-30 20:06:52 as along with 2 people jerome JALumley
	Similarity Searching Using Reduced Graphs [My Copy] J. Chem. Inf. Model., Vol. 43, No. 2. (24 March 2003), pp. 338-345. by V. J. Gillet, P. Willett, J. Bradshaw posted to graph screening similarity by nachtalp on 2006-10-30 20:05:18 as along with 3 people apostola peprovy superpyrin
	Automatic generation of imaginary transition states [My Copy] in preperation by R. Körner, J. Apostolakis posted to similarity by nachtalp on 2006-10-28 19:04:20 as
	The meaning and use of the area under a receiver operating characteristic (ROC) curve. [My Copy] Radiology, Vol. 143, No. 1. (1 April 1982), pp. 29-36. by J. A. Hanley, B. J. McNeil posted to roc validation by nachtalp on 2006-10-13 20:21:25 as along with 16 people and 4 groups gtaralds olberd tuckmobile lingendj misonneh Flit neteler microserf mdreid Repton frohike jarasch bootsy girschick adoms tubbens biodiversity_conservation Global_biodiversity_model Bioinformatics Statistical Machine Learning
	Open-source software: not quite endsville. [My Copy] Drug Discov Today, Vol. 10, No. 3. (1 February 2005), pp. 219-222. by M. T. Stahl posted to open source by nachtalp on 2006-10-04 16:51:11 as along with 1 person nicklynch
	Robust Ligand-Based Modeling of the Biological Targets of Known Drugs [My Copy] Journal of Medicinal Chemistry, Vol. 49, No. 10. (1 May 2006), pp. 2921-2938. by Ann E. Cleves, Ajay N. Jain posted to screening by nachtalp on 2006-10-03 14:20:00 as along with 3 people mnishimu BragilMassoud jarasch
	Automated drawing of structural molecular formulas under constraints. [My Copy] J Chem Inf Comput Sci, Vol. 44, No. 3. (n 2004), pp. 1065-1078. by P. C. Fricker, M. Gastreich, M. Rarey posted to graph visualisation by nachtalp on 2006-10-02 14:58:06 as along with 1 person BragilMassoud
	Feature trees: a new molecular similarity measure based on tree matching. [My Copy] J Comput Aided Mol Des, Vol. 12, No. 5. (September 1998), pp. 471-490. by M. Rarey, J. S. Dixon posted to fragment graph screening by nachtalp on 2006-09-10 21:33:50 as along with 1 person schlauchi
	Multiple-ligand-based virtual screening: methods and applications of the MTree approach. [My Copy] J Med Chem, Vol. 48, No. 21. (20 October 2005), pp. 6575-6584. by G. Hessler, M. Zimmermann, H. Matter, et al.A. Evers, T. Naumann, T. Lengauer, M. Rarey posted to fragment graph screening by nachtalp on 2006-09-10 21:19:12 as along with 1 person jarasch
	SuperDrug: a conformational drug database [My Copy] Bioinformatics, Vol. 21, No. 9. (1 May 2005), pp. 1751-1753. by Andrean Goede, Mathias Dunkel, Cornelius Frommel, Robert Preissner posted to db drugs by nachtalp on 2006-09-07 17:09:36 as along with 3 people kuhn massivemayhem reyez
	A robust clustering method for chemical structures. [My Copy] J Med Chem, Vol. 48, No. 13. (30 June 2005), pp. 4358-4366. by M. Stahl, H. Mauser, M. Tsui, N. R. Taylor posted to alignment clustering graph similarity by nachtalp on 2006-09-05 15:51:34 as along with 3 people apostola schlauchi jarasch
	Virtual screening workflow development guided by the "receiver operating characteristic" curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4. [My Copy] J Med Chem, Vol. 48, No. 7. (7 April 2005), pp. 2534-2547. by N. Triballeau, F. Acher, I. Brabet, J. P. Pin, H. O. Bertrand posted to roc by nachtalp on 2006-08-07 15:01:54 as along with 3 people BragilMassoud peprovy schlauchi

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graph	24
screening	23
docking	19
similarity	10
review	9
isomorphism	8
alignment	7
validation	7
ga	6
fragment	5
scoring_functions	5
structural	4
diversity	3
energy_functions	3
clustering	2
drugs	2
fingerprint	2
hts	2
ligand-based	2
roc	2
superposition	2
addiction	1
algorithm	1
biology	1
chemical	1
clique	1
data_management	1
db	1
discovery	1
drug	1
flexx	1
forcefield	1
genetics	1
genomics	1
h5n1	1
hopping	1
neurology	1
open	1
phenotype-based	1
protein_protein_docking	1
reduced	1
scaffold	1
source	1
viruses	1
visualisation	1

nachtalp's library 90 articles Export

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