Tag fragments [122 articles] Export

Recent papers classified by the tag fragments.

	Identification of novel fragment compounds targeted against the pY pocket of v-Src SH2 by computational and NMR screening and thermodynamic evaluation [My Copy] Proteins: Structure, Function, and Bioinformatics, Vol. 67, No. 4. (1 June 2007), pp. 981-990. by Jonathan D. Taylor, Philip J. Gilbert, Mark A. Williams, William R. Pitt, John E. Ladbury posted to virtual fragments experimental by ubcg08l on 2009-10-08 14:42:35 as along with 1 person higueruelo
	Fragment-Based Lead Discovery Using X-ray Crystallography [My Copy] Journal of Medicinal Chemistry, Vol. 48, No. 2. (1 January 2005), pp. 403-413. by Michael J. Hartshorn, Christopher W. Murray, Anne Cleasby, Martyn Frederickson, Ian J. Tickle, Harren Jhoti posted to fragments experimental by ubcg08l on 2009-10-08 11:21:36 as along with 2 people and 1 group pslee dgruiz Fragment Based Drug Discovery
	TINS, Target Immobilized NMR Screening: An Efficient and Sensitive Method for Ligand Discovery [My Copy] Chemistry & Biology, Vol. 12, No. 2. (February 2005), pp. 207-216. by Sophie Vanwetswinkel, Robert J. Heetebrij, John van Duynhoven, et al.Johan G. Hollander, Dmitri V. Filippov, Philip J. Hajduk, Gregg Siegal posted to fragments experimental by ubcg08l on 2009-10-08 10:52:05 as
	Fragment screening by biochemical assay [My Copy] Expert Opinion on Drug Discovery (August 2006), pp. 225-236. by John Barker, Steve Courtney, Thomas Hesterkamp, Dirk Ullmann, Mark Whittaker posted to fragments experimental by ubcg08l on 2009-10-08 10:29:08 as
	Evaluation of fluorescence-based thermal shift assays for hit identification in drug discovery. [My Copy] Analytical biochemistry, Vol. 332, No. 1. (1 September 2004), pp. 153-159. by Mei-Chu C. Lo, Ann Aulabaugh, Guixian Jin, et al.Rebecca Cowling, Jonathan Bard, Michael Malamas, George Ellestad posted to fragments experimental by ubcg08l on 2009-09-28 11:57:49 as along with 1 person anwazo
	A computational procedure for determining energetically favorable binding sites on biologically important macromolecules [My Copy] Journal of Medicinal Chemistry, Vol. 28, No. 7. (1 July 1985), pp. 849-857. by P. J. Goodford posted to hotspots fragments by ubcg08l on 2009-09-21 16:03:53 as
	The multi-copy simultaneous search methodology: a fundamental tool for structure-based drug design [My Copy] Journal of Computer-Aided Molecular Design, Vol. 23, No. 8. (1 August 2009), pp. 475-489. by Christian Schubert, Collin Stultz posted to protein-ensembles mcss fragments by ubcg08l on 2009-09-21 12:41:26 as
	Fragment-Based Computation of Binding Free Energies by Systematic Sampling. [My Copy] Journal of chemical information and modeling, Vol. 49, No. 8. (17 July 2009), pp. 1901-1913. by Matthew Clark, Siavash Meshkat, George T. Talbot, Paolo Carnevali, Jeffrey S. Wiseman posted to scoring fragments de_novo by ubcg08l on 2009-09-07 09:18:57 as along with 1 person carlosjavierna
	On the nature of cavities on protein surfaces: Application to the identification of drug-binding sites [My Copy] Proteins: Structure, Function, and Bioinformatics, Vol. 63, No. 4. (13 February 2006), pp. 892-906. by Murad Nayal, Barry Honig posted to pockets fragments by ubcg08l on 2009-09-03 14:59:43 as along with 6 people and 1 group iaolier BragilMassoud pansapiens tjimenez Einat nickolay structural_bioinformatics
	Binding site detection and druggability index from first principles. [My Copy] Journal of medicinal chemistry, Vol. 52, No. 8. (23 April 2009), pp. 2363-2371. by Jesus Seco, F. Javier Luque, Xavier Barril posted to solvent fragments druggability by ubcg08l on 2009-09-03 10:37:47 as along with 3 people sschurer higueruelo Klapampfer
	Lessons for fragment library design: analysis of output from multiple screening campaigns. [My Copy] Journal of computer-aided molecular design, Vol. 23, No. 8. (3 June 2009), pp. 603-620. by I-Jen J. Chen, Roderick E. Hubbard posted to library fragments by ubcg08l on 2009-09-02 10:11:32 as
	Locating and characterizing binding sites on proteins [My Copy] Nat Biotech, Vol. 14, No. 5. (May 1996), pp. 595-599. by Carla Mattos, Dagmar Ringe posted to mscs fragments by ubcg08l on 2009-09-01 16:36:01 as
	Biophysical techniques for ligand screening and drug design. [My Copy] Current opinion in pharmacology (4 July 2009) by Jean-Paul P. Renaud, Marc-André A. Delsuc posted to fragments experimental by ubcg08l on 2009-09-01 16:17:09 as along with 1 person niallhaslam
	Novel druggable hot spots in avian influenza neuraminidase H5N1 revealed by computational solvent mapping of a reduced and representative receptor ensemble. [My Copy] Chemical biology & drug design, Vol. 71, No. 2. (February 2008), pp. 106-116. by Melissa R. Landon, Rommie E. Amaro, Riccardo Baron, et al.Chi Ho H. Ngan, David Ozonoff, J. Andrew McCammon, Sandor Vajda posted to hotspots fragments by ubcg08l on 2009-09-01 11:41:07 as
	Identification of hot spots within druggable binding regions by computational solvent mapping of proteins. [My Copy] Journal of medicinal chemistry, Vol. 50, No. 6. (22 March 2007), pp. 1231-1240. by Melissa R. Landon, David R. Lancia, Jessamin Yu, Spencer C. Thiel, Sandor Vajda posted to hotspots fragments by ubcg08l on 2009-08-27 09:02:54 as along with 3 people bicko willpitt tjimenez
	Grand Canonical Monte Carlo Simulation of Ligand−Protein Binding [My Copy] Journal of Chemical Information and Modeling, Vol. 46, No. 1. (1 January 2006), pp. 231-242. by Matthew Clark, Frank Guarnieri, Igor Shkurko, Jeff Wiseman posted to scoring hotspots fragments docking by ubcg08l on 2009-08-27 08:56:45 as along with 2 people ttjoseph daevans
	Developing a dynamic pharmacophore model for HIV-1 integrase. [My Copy] Journal of medicinal chemistry, Vol. 43, No. 11. (1 June 2000), pp. 2100-2114. by H. A. Carlson, K. M. Masukawa, K. Rubins, et al.F. D. Bushman, W. L. Jorgensen, R. D. Lins, J. M. Briggs, J. A. McCammon posted to hotspots fragments conformational by ubcg08l on 2009-08-27 08:54:01 as along with 3 people apaydin dimka blackbart
	Exhaustive docking of molecular fragments with electrostatic solvation. [My Copy] Proteins, Vol. 37, No. 1. (1 October 1999), pp. 88-105. by N. Majeux, M. Scarsi, J. Apostolakis, C. Ehrhardt, A. Caflisch posted to hotspots fragments docking by ubcg08l on 2009-08-27 08:50:37 as along with 1 person apostola
	Direct optical detection in fragment-based screening [My Copy] Analytical and Bioanalytical Chemistry, Vol. 393, No. 6. (1 March 2009), pp. 1557-1562. by Florian Pröll, Peter Fechner, Günther Proll posted to spr fragments experimental by ubcg08l on 2009-08-24 09:30:06 as
	Perspectives on NMR in drug discovery: a technique comes of age [My Copy] Nature Reviews Drug Discovery, Vol. 7, No. 9. (01 September 2008), pp. 738-745. by Maurizio Pellecchia, Ivano Bertini, David Cowburn, et al.Claudio Dalvit, Ernest Giralt, Wolfgang Jahnke, Thomas L. James, Steve W. Homans, Horst Kessler, Claudio Luchinat, Bernd Meyer, Hartmut Oschkinat, Jeff Peng, Harald Schwalbe, Gregg Siegal posted to nmr fragments experimental by ubcg08l on 2009-08-20 17:57:35 as along with 1 person apaydin
	Discovering High-Affinity Ligands for Proteins: SAR by NMR [My Copy] Science, Vol. 274, No. 5292. (29 November 1996), pp. 1531-1534. by Suzanne B. Shuker, Philip J. Hajduk, Robert P. Meadows, Stephen W. Fesik posted to nmr fragments experimental by ubcg08l on 2009-08-20 17:53:08 as along with 6 people and 1 group mkrishna dgruiz apaydin caporaso cjeans viktor21614 biomedical-nlp
	SPR-based Fragment Screening: Advantages and Applications [My Copy] Current Topics in Medicinal Chemistry (August 2007), pp. 1630-1642. by T. Neumann, H. D. Junker, K. Schmidt, R. Sekul posted to spr fragments experimental by ubcg08l on 2009-08-20 17:06:58 as
	TETHERING: Fragment-Based Drug Discovery [My Copy] Annual Review of Biophysics and Biomolecular Structure, Vol. 33, No. 1. (2004), pp. 199-223. by Daniel A. Erlanson, James A. Wells, Andrew C. Braisted posted to tethering fragments experimental by ubcg08l on 2009-08-19 17:39:41 as along with 1 person higueruelo
	Ligand efficiency and fragment-based drug discovery. [My Copy] Drug discovery today, Vol. 14, No. 5-6. (30 March 2009), pp. 278-283. by Scott D. Bembenek, Brett A. Tounge, Charles H. Reynolds posted to le fragments 2009 by higueruelo on 2009-08-12 14:07:47 as along with 3 people jerome sschurer pslee
	Charting biologically relevant chemical space: a structural classification of natural products (SCONP). [My Copy] Proceedings of the National Academy of Sciences of the United States of America, Vol. 102, No. 48. (29 November 2005), pp. 17272-17277. by Marcus A. Koch, Ansgar Schuffenhauer, Michael Scheck, et al.Stefan Wetzel, Marco Casaulta, Alex Odermatt, Peter Ertl, Herbert Waldmann posted to np fragments chemicalspace 2005 by higueruelo on 2009-08-12 11:31:22 as along with 2 people LamBras jerome_ucsf_slb
	Probing Hot Spots at Protein−Ligand Binding Sites: A Fragment-Based Approach Using Biophysical Methods [My Copy] Journal of Medicinal Chemistry, Vol. 49, No. 16. (1 August 2006), pp. 4992-5000. by Alessio Ciulli, Glyn Williams, Alison G. Smith, Tom L. Blundell, Chris Abell posted to hotspots fragments by ubcg08l on 2009-08-11 15:25:40 as
	Requirements for Specific Binding of Low Affinity Inhibitor Fragments to the SH2 Domain of pp60Src Are Identical to Those for High Affinity Binding of Full Length Inhibitors [My Copy] Journal of Medicinal Chemistry, Vol. 46, No. 24. (1 November 2003), pp. 5184-5195. by Gudrun Lange, Dominique Lesuisse, Pierre Deprez, et al.Bernard Schoot, Petra Loenze, Didier Benard, Jean-Pierre Marquette, Pierre Broto, Edoardo Sarubbi, Eliane Mandine posted to fragments by ubcg08l on 2009-08-11 15:09:13 as
	Enhanced sampling in molecular dynamics: use of the time-dependent Hartree approximation for a simulation of carbon monoxide diffusion through myoglobin [My Copy] Journal of the American Chemical Society, Vol. 112, No. 25. (1 December 1990), pp. 9161-9175. by R. Elber, M. Karplus posted to fragments mcss by ubcg08l on 2009-08-10 16:54:44 as along with 2 people sunnytov gcottone
	Functionality maps of binding sites: a multiple copy simultaneous search method. [My Copy] Proteins, Vol. 11, No. 1. (1991), pp. 29-34. by A. Miranker, M. Karplus posted to fragments mcss by ubcg08l on 2009-08-10 16:52:44 as along with 1 person dfgreen
	Scaffold-hopping potential of fragment-based de novo design: the chances and limits of variation. [My Copy] Combinatorial chemistry & high throughput screening, Vol. 12, No. 4. (May 2009), pp. 383-396. by Bjoern A. Krueger, Axel Dietrich, Karl-Heinz H. Baringhaus, Gisbert Schneider posted to de_novo fragments by ubcg08l on 2009-08-10 16:44:05 as along with 2 people oteri reyez
	Fragment-Based Screening Using Surface Plasmon Resonance Technology [My Copy] J Biomol Screen, Vol. 14, No. 4. (1 April 2009), pp. 337-349. by Samantha Perspicace, David Banner, Jorg Benz, Francis Muller, Daniel Schlatter, Walter Huber posted to experimental fragments spr by ubcg08l on 2009-08-10 16:42:11 as
	Fragment-based drug discovery takes a virtual turn [My Copy] Nat Chem Biol, Vol. 5, No. 5. (May 2009), pp. 274-275. by Maurizio Pellecchia posted to fragments by ubcg08l on 2009-08-10 16:40:06 as
	Computational fragment-based binding site identification by ligand competitive saturation. [My Copy] PLoS computational biology, Vol. 5, No. 7. (10 July 2009), e1000435. by Olgun Guvench, Alexander D. MacKerell posted to 2009 fragments interface pocket by higueruelo on 2009-08-10 16:28:39 as along with 5 people and 2 groups oteri NickFurnham TRHvidsten barry riffraff structural_bioinformatics McCammon
	From Fragment Screening to Potent Binders: Strategies for Fragment-to-Lead Evolution. [My Copy] Mini reviews in medicinal chemistry, Vol. 9, No. 8. (July 2009), pp. 956-961. by Krystian Eitner, Uwe Koch posted to 2009 frag2lead fragments by higueruelo on 2009-08-10 16:25:00 as
	Challenges of fragment screening [My Copy] Journal of Computer-Aided Molecular Design, Vol. 23, No. 8. (1 August 2009), pp. 449-451. by Diane Joseph-Mccarthy posted to 2009 fragments by higueruelo on 2009-08-10 16:13:14 as along with 3 people klexa ubcg08l jerome
	Fragment-based identification of druggable 'hot spots' of proteins using Fourier domain correlation techniques [My Copy] Bioinformatics, Vol. 25, No. 5. (1 March 2009), pp. 621-627. by Ryan Brenke, Dima Kozakov, Gwo-Yu Chuang, et al.Dmitri Beglov, David Hall, Melissa R. Landon, Carla Mattos, Sandor Vajda posted to binding fragments hotspots pharmacophores by ubcg08l on 2009-08-10 16:01:17 as along with 3 people pauldobson kabookie reyez
	Docking, virtual high throughput screening and <i>in silico</i> fragment-based drug design [My Copy] Journal of Cellular and Molecular Medicine, Vol. 13, No. 2. (2009), pp. 238-248. by Vincent Zoete, Aurélien Grosdidier, Olivier Michielin posted to computational fragments by ubcg08l on 2009-08-10 15:57:59 as
	Fragment and knowledge-based design of selective GSK-3β inhibitors using virtual screening models [My Copy] European Journal of Medicinal Chemistry, Vol. 44, No. 6. (June 2009), pp. 2361-2371. by S. Vadivelan, Barij N. Sinha, Sunita Tajne, Sarma A. R. P. Jagarlapudi posted to case_study fragments pharmacophores by ubcg08l on 2009-08-10 15:56:17 as
	Two 'Golden Ratio' indices in fragment-based drug discovery. [My Copy] Drug discovery today, Vol. 14, No. 5-6. (10 March 2009), pp. 321-328. by Masaya Orita, Kazuki Ohno, Tatsuya Niimi posted to fragments by ubcg08l on 2009-08-10 15:53:11 as along with 1 person and 1 group pslee Fragment Based Drug Discovery
	From Molecular Shape to Potent Bioactive Agents II: Fragment-Based de novo Design13 [My Copy] ChemMedChem, Vol. 4, No. 1. (2009), pp. 45-48. by Ewgenij Proschak, Kerstin Sander, Heiko Zettl, et al.Yusuf Tanrikulu, Oliver Rau, Petra Schneider, Manfred Schubert-Zsilavecz, Holger Stark, Gisbert Schneider posted to de_novo fragments by ubcg08l on 2009-08-10 15:49:40 as along with 1 person reyez
	Fragment-Based Discovery of Nonpeptidic BACE-1 Inhibitors Using Tethering [My Copy] Biochemistry, Vol. 48, No. 21. (2 June 2009), pp. 4488-4496. by Wenjin Yang, Raymond V. Fucini, Bruce T. Fahr, et al.Mike Randal, Kenneth E. Lind, Melissa B. Lam, Wanli Lu, Yafan Lu, Douglas R. Cary, Michael J. Romanowski, Dennis Colussi, Beth Pietrak, Timothy J. Allison, Sanjeev K. Munshi, David M. Penny, Phuongly Pham, Jian Sun, Anila E. Thomas, Jennifer M. Wilkinson, Jeffrey W. Jacobs, Robert S. Mcdowell, Marcus D. Ballinger posted to fragments tethering by ubcg08l on 2009-08-10 15:48:40 as
	Fragment-Based Drug Discovery: A Practical Approach [My Copy] Journal of the American Chemical Society, Vol. 131, No. 16. (29 April 2009), pp. 6036-6036. by Andrew Petros, Philip J. Hajduk posted to fragments by ubcg08l on 2009-08-10 15:37:33 as
	On-chip fragment-based approach for discovery of high-affinity bivalent inhibitors. [My Copy] Chembiochem : a European journal of chemical biology, Vol. 10, No. 5. (23 March 2009), pp. 838-843. by Isao Miyazaki, Siro Simizu, Keisuke Ishida, Hiroyuki Osada posted to experimental fragments by ubcg08l on 2009-08-10 15:00:49 as along with 1 person tprpip
	Integration of fragment screening and library design [My Copy] Drug Discovery Today, Vol. 12, No. 23-24. (December 2007), pp. 1032-1039. by G. Siegal, E. Ab, J. Schultz posted to fragments library by ubcg08l on 2009-08-10 14:25:37 as along with 1 person massivemayhem
	Structural and Biophysical Characterization of XIAP BIR3 G306E Mutant: Insights in Protein Dynamics and Application for Fragment-Based Drug Design. [My Copy] Chemical biology & drug design (29 July 2009) by Cathy D. Moore, Haihong Wu, Ben Bolanños, et al.Simon Bergqvist, Alexei Brooun, Tom Pauly, Dawn Nowlin posted to 2009 flexibility fragments mutant-design ppi sm xf by higueruelo on 2009-08-10 14:12:39 as
	Ranking of High-Affinity Ligands by NMR Spectroscopy [My Copy] Angewandte Chemie International Edition, Vol. 9999, No. 9999. (2009), NA. by Xiaolu Zhang, Andrea Sänger, René Hemmig, Wolfgang Jahnke posted to fragments nmr by ubcg08l on 2009-08-10 11:26:41 as
	Discovery of Leukotriene A4 Hydrolase Inhibitors Using Metabolomics Biased Fragment Crystallography (dagger). [My Copy] Journal of medicinal chemistry, Vol. 0, No. 0. (20 July 2009) by Douglas R. Davies, Bjorn Mamat, Olafur T. Magnusson, et al.Jeff Christensen, Magnus H. Haraldsson, Rama Mishra, Brian Pease, Erik Hansen, Jasbir Singh, David Zembower, Hidong Kim, Alex S. Kiselyov, Alex B. Burgin, Mark E. Gurney, Lance J. Stewart posted to 2009 fragments by higueruelo on 2009-07-29 14:27:33 as
	The rise of fragment-based drug discovery [My Copy] Nat Chem, Vol. 1, No. 3. (June 2009), pp. 187-192. by Christopher W. Murray, David C. Rees posted to fragments review by ubcg08l on 2009-07-23 14:24:01 as
	A decade of fragment-based drug design: strategic advances and lessons learned [My Copy] Nat Rev Drug Discov, Vol. 6, No. 3. (09 March 2007), pp. 211-219. by Philip J. Hajduk, Jonathan Greer posted to fragments history by ubcg08l on 2009-07-23 09:53:39 as along with 6 people and 1 group jerome pslee dgruiz bicko massivemayhem jerome_ucsf_slb Fragment Based Drug Discovery
	The consequences of translational and rotational entropy lost by small molecules on binding to proteins [My Copy] Journal of Computer-Aided Molecular Design, Vol. 16, No. 10. (1 October 2002), pp. 741-753. by Christopher W. Murray, Marcel L. Verdonk posted to fragment-linking fragments by ubcg08l on 2009-07-23 09:39:54 as

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2009	27
experimental	26
hotspots	19
docking	11
nmr	9
protein-structure	8
review	8
mcss	7
de_novo	6
library	6
ppi	6
prediction	6
scoring	6
spr	6
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sm	5
tethering	5
efficiency	4
flexibility	4
fragment-linking	4
mscs	4
pharmacophores	4
virtual	4
xf	4
2005	3
2008	3
complexity	3
fab	3
loop	3
network	3
social	3
structure	3
2004	2
2006	2
binding	2
bp	2
case_study	2
computational	2
conformational	2
crystallography	2
database	2
design	2
dna	2
drug-design	2
drug_discovery	2
druggable	2
ecology	2
fcs2	2
forest	2
frag2lead	2
fragmentation	2
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interface	2
le	2
mutant-design	2
np	2
pocket	2
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screening	2
solvent	2
structure-based	2
virtual_screening	2
vs	2
biology	1
carabidae	1
categories	1
chemicalspace	1
common	1
communities	1
comparative_modeling	1
completeness	1
cut-off	1
drug-discovery	1
epistemology	1
fingerprints	1
folding	1
incompleteness	1
knowledge	1
map	1
md	1
metagenomics	1
nuclei	1
part	1
partiality	1
patterns	1
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productline	1
qsar	1
ramachandran	1
ranking	1
repair	1
replacement	1
rmsd	1
sh2	1
smac	1
substructures	1
sunesis	1
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