ubcg08l's library 214 articles Export

	Theoretical estimation of the annular tautomerism of indazoles [My Copy] Journal of Physical Organic Chemistry, Vol. 18, No. 8. (2005), pp. 719-724. by Ibon Alkorta, José Elguero posted to tautomer by ubcg08l on 2009-11-16 17:07:13 as
	Advanced Exact Structure Searching in Large Databases of Chemical Compounds [My Copy] Journal of Chemical Information and Computer Sciences, Vol. 43, No. 3. (1 May 2003), pp. 852-860. by Sergey V. Trepalin, Andrey V. Skorenko, Konstantin V. Balakin, et al.Anatoly F. Nasonov, Stanley A. Lang, Andrey A. Ivashchenko, Nikolay P. Savchuk posted to tautomer by ubcg08l on 2009-11-16 16:47:48 as
	Foreign Language Translation of Chemical Nomenclature by Computer [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 3. (23 March 2009), pp. 519-530. by Roger Sayle posted to chemical_web by ubcg08l on 2009-11-06 09:11:28 as along with 1 person zimbo1
	Differential Geometry and Polymer Conformation. 2. Development of a Conformational Distance Function [My Copy] Macromolecules, Vol. 13, No. 6. (1 November 1980), pp. 1440-1453. by S. Rackovsky, H. A. Scheraga posted to differential_geometry by ubcg08l on 2009-11-05 15:50:37 as
	Repeat protein architectures predicted by a continuum representation of fold space. [My Copy] Protein science : a publication of the Protein Society, Vol. 15, No. 4. (April 2006), pp. 753-760. by Andrew C. Hausrath, Alain Goriely posted to differential_geometry by ubcg08l on 2009-11-05 11:04:25 as
	Continuous representations of proteins: Construction of coordinate models from curvature profiles [My Copy] Journal of Structural Biology, Vol. 158, No. 3. (June 2007), pp. 267-281. by A. C. Hausrath, A. Goriely posted to differential_geometry by ubcg08l on 2009-11-05 10:44:26 as
	A robust approach for analyzing a heterogeneous structural ensemble. [My Copy] Proteins, Vol. 73, No. 4. (December 2008), pp. 918-928. by David F. Lowry, Andrew C. Hausrath, Gary W. Daughdrill posted to protein-ensembles ensembles by ubcg08l on 2009-11-05 10:38:07 as
	Efficient identification and analysis of substructures in proteins using the kappa-tau framework: left turns and helix c-cap motifs. [My Copy] Journal of biomolecular structure & dynamics, Vol. 17, No. 6. (June 2000), pp. 965-979. by D. M. Soumpasis, M. C. Strahm posted to differential_geometry by ubcg08l on 2009-11-05 10:30:24 as
	The Protein Universes [My Copy] Power Laws, Scale-Free Networks and Genome Biology (2006), pp. 194-205. by S. Rackovsky posted to information_theory by ubcg08l on 2009-11-05 10:25:19 as
	Differential geometry of proteins. Helical approximations. [My Copy] Journal of molecular biology, Vol. 168, No. 1. (25 July 1983), pp. 143-162. by A. H. Louie, R. L. Somorjai posted to differential_geometry by ubcg08l on 2009-11-05 10:19:27 as
	Physics, complexity and causality [My Copy] Nature, Vol. 435, No. 7043. (08 June 2005), pp. 743-743. by George F. R. Ellis posted to complexity by ubcg08l on 2009-11-03 17:24:55 as along with 1 person crispinb
	970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13 [My Copy] Journal of the American Chemical Society, Vol. 131, No. 25. (1 July 2009), pp. 8732-8733. by Lorenz C. Blum, Jean-Louis Reymond posted to chemical_universe by ubcg08l on 2009-11-03 15:55:45 as
	Differential Geometry and Polymer Conformation. 1. Comparison of Protein Conformations1a,b [My Copy] Macromolecules, Vol. 11, No. 6. (1 November 1978), pp. 1168-1174. by S. Rackovsky, H. A. Scheraga posted to differential_geometry by ubcg08l on 2009-10-27 13:23:15 as
	Differential geometry and protein folding [My Copy] Accounts of Chemical Research, Vol. 17, No. 6. (1 June 1984), pp. 209-214. by S. Rackovsky, H. A. Scheraga posted to differential_geometry by ubcg08l on 2009-10-27 13:11:06 as
	Description and Recognition of Regular and Distorted Secondary Structures in Proteins Using the Automated Protein Structure Analysis Method [My Copy] (24 Nov 2008) by S. Ranganathan, D. Izotov, E. Kraka, D. Cremer posted to differential_geometry by ubcg08l on 2009-10-27 12:19:14 as
	The role of dynamic conformational ensembles in biomolecular recognition [My Copy] Nature Chemical Biology, Vol. 5, No. 11. (10 October 2009), pp. 789-796. by David D. Boehr, Ruth Nussinov, Peter E. Wright posted to interactions induced_fit ensembles conformational by ubcg08l on 2009-10-20 09:45:00 as along with 3 people skywalkerus02 higueruelo paulschlesinger
	Quantum Isostere Database: A Web-Based Tool Using Quantum Chemical Topology To Predict Bioisosteric Replacements for Drug Design [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 6. (22 June 2009), pp. 1497-1513. by Mike Devereux, Paul L. A. Popelier, Iain M. McLay posted to isostere electrostatic by ubcg08l on 2009-10-16 14:50:32 as along with 3 people pauldobson ima alfons
	Toward High Throughput 3D Virtual Screening Using Spherical Harmonic Surface Representations [My Copy] Journal of Chemical Information and Modeling, Vol. 47, No. 5. (1 September 2007), pp. 1787-1796. by Lazaros Mavridis, Brian D. Hudson, David W. Ritchie posted to shape electrostatic by ubcg08l on 2009-10-16 14:37:07 as along with 1 person tjimenez
	Structural plasticity and catalysis regulation of a thermosensor histidine kinase. [My Copy] Proceedings of the National Academy of Sciences of the United States of America, Vol. 106, No. 38. (22 September 2009), pp. 16185-16190. by Daniela Albanesi, Mariana Martín, Felipe Trajtenberg, et al.María C. Mansilla, Ahmed Haouz, Pedro M. Alzari, Diego de Mendoza, Alejandro Buschiazzo posted to conformational by ubcg08l on 2009-10-15 09:48:39 as
	Drug discovery using chemical systems biology: identification of the protein-ligand binding network to explain the side effects of CETP inhibitors. [My Copy] PLoS computational biology, Vol. 5, No. 5. (15 May 2009), e1000387. by Li Xie, Jerry Li, Lei Xie, Philip E. Bourne posted to systems_biology by ubcg08l on 2009-10-09 16:57:04 as along with 5 people and 1 group flbarroso jmccammon reyez barry dolchan McCammon
	Development and validation of a genetic algorithm for flexible docking [My Copy] Journal of Molecular Biology, Vol. 267, No. 3. (04 April 1997), pp. 727-748. by G. Jones posted to docking by ubcg08l on 2009-10-09 15:08:36 as
	Automated docking with grid-based energy evaluation [My Copy] Journal of Computational Chemistry, Vol. 13, No. 4. (1992), pp. 505-524. by Elaine C. Meng, Brian K. Shoichet, Irwin D. Kuntz posted to docking by ubcg08l on 2009-10-09 14:54:02 as along with 3 people nickolay Lombardo_7 middledomain
	ZINC--a free database of commercially available compounds for virtual screening. [My Copy] Journal of chemical information and modeling, Vol. 45, No. 1. (b 2005), pp. 177-182. by John J. Irwin, Brian K. Shoichet posted to docking by ubcg08l on 2009-10-09 14:46:31 as along with 3 people and 3 groups karinaecomp beapen jerome_ucsf_slb Atopic_and_Seborrhoeic_Dermatitis Skin_Deep Applied_Bimatics
	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
	<FONT SIZE='-2'>CHARMM</FONT>: A program for macromolecular energy, minimization, and dynamics calculations [My Copy] Journal of Computational Chemistry, Vol. 4, No. 2. (1983), pp. 187-217. by Bernard R. Brooks, Robert E. Bruccoleri, Barry D. Olafson, David J. States, S. Swaminathan, Martin Karplus posted to forcefields by ubcg08l on 2009-10-07 17:17:42 as along with 16 people flbarroso nickolay newton1234 kgutwin r2s2 rpetrenko oceanwind RamuAnandakrishnan tovrstra dfgreen Lombardo_7 dgront mmuecke rabio saravan gisle
	SuperStar: A Knowledge-based Approach for Identifying Interaction Sites in Proteins☆☆☆ [My Copy] Journal of Molecular Biology, Vol. 289, No. 4. (18 June 1999), pp. 1093-1108. by Marcel L. Verdonk, Jason C. Cole, Robin Taylor posted to pharmacophores hotspots by ubcg08l on 2009-10-07 17:07:24 as along with 1 person tjimenez
	Organic solvents identify specific ligand binding sites on protein surfaces [My Copy] Nat Biotech, Vol. 15, No. 3. (March 1997), pp. 264-268. by Edvards Liepinsh, Gottfried Otting, Edvards Liepinsh, Gottfried Otting posted to solvent hotspots by ubcg08l on 2009-10-07 15:36:46 as
	Identification of hot-spot residues in protein-protein interactions by computational docking. [My Copy] BMC bioinformatics, Vol. 9, No. 1. (2008) by Solène Grosdidier, Juan Fernández-Recio posted to hotspots by ubcg08l on 2009-10-07 15:23:59 as along with 6 people pablocarb bicko grahamc higueruelo i000 neils
	Identification of computational hot spots in protein interfaces: combining solvent accessibility and inter-residue potentials improves the accuracy. [My Copy] Bioinformatics (Oxford, England), Vol. 25, No. 12. (15 June 2009), pp. 1513-1520. by Nurcan Tuncbag, Attila Gursoy, Ozlem Keskin posted to hotspots by ubcg08l on 2009-10-07 15:22:48 as along with 5 people and 1 group dfdong marti apaydin kshameer phoenixzxl structural_bioinformatics
	Unraveling hot spots in binding interfaces: progress and challenges. [My Copy] Current opinion in structural biology, Vol. 12, No. 1. (February 2002), pp. 14-20. by Warren L. DeLano posted to hotspots by ubcg08l on 2009-10-07 15:22:07 as along with 3 people bicko Dualsystems higueruelo
	Multiple Solvent Crystal Structures: Probing Binding Sites, Plasticity and Hydration [My Copy] Journal of Molecular Biology, Vol. 357, No. 5. (14 April 2006), pp. 1471-1482. by Carla Mattos, Cornelia R. Bellamacina, Ezra Peisach, et al.Antonio Pereira, Dennis Vitkup, Gregory A. Petsko, Dagmar Ringe posted to mscs hotspots by ubcg08l on 2009-10-07 10:03:16 as
	Geometry of nonbonded interactions involving planar groups in proteins [My Copy] Progress in Biophysics and Molecular Biology, Vol. 95, No. 1-3. (September 2007), pp. 83-137. by Pinak Chakrabarti, Rajasri Bhattacharyya posted to interactions by ubcg08l on 2009-10-06 16:42:33 as along with 1 person massivemayhem
	Real Lives and White Lies in the Funding of Scientific Research [My Copy] PLoS Biol, Vol. 7, No. 9. (15 September 2009), e1000197. by Peter A. Lawrence posted to misc by ubcg08l on 2009-10-02 17:51:37 as along with 44 people and 8 groups Geknitics Horduna ahmetbakan tsjipko Zephyrus polivares jago Laurentjp pmcarlton nuin Yanno CulCog barry rodney dmnapolitano Caronte daveGerrard sobolevnrm cyounkin jshigh maren cisevol MurphysLab ArtemPankin ifiokoye jclau reyez lilith ngehlenborg eisdur tnhh antonkratz samjlord Torsten_Holmer ommachi rdiaz druvus Borelli pedromts renatomilani stajich chriswillmott dullhunk ppgardne JLab Convention on Knowledge Commons ePortfolio McCammon BergmanLab Khavkin's lab Mycology Journal picks
	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
	HotPatch: a statistical approach to finding biologically relevant features on protein surfaces. [My Copy] Journal of molecular biology, Vol. 369, No. 3. (8 June 2007), pp. 863-879. by Frank K. Pettit, Emiko Bare, Albert Tsai, James U. Bowie posted to druggability by ubcg08l on 2009-09-24 10:44:55 as along with 3 people iaolier bicko cjeans
	Exploring Experimental Sources of Multiple Protein Conformations in Structure-Based Drug Design [My Copy] Journal of the American Chemical Society, Vol. 129, No. 26. (1 July 2007), pp. 8225-8235. by Kelly L. Damm, Heather A. Carlson posted to protein-ensembles drug_discovery by ubcg08l on 2009-09-24 10:07:21 as along with 1 person higueruelo
	Mechanism of coupled folding and binding of an intrinsically disordered protein [My Copy] Nature, Vol. 447, No. 7147. (23 May 2007), pp. 1021-1025. by Kenji Sugase, H. Jane Dyson, Peter E. Wright posted to folding-binding by ubcg08l on 2009-09-24 10:05:45 as along with 8 people chemrahul82 ibuch jteyra cjeans allmensch amwands hsekiguc cactus
	Allosteric modulation of DNA by small molecules [My Copy] Proceedings of the National Academy of Sciences, Vol. 106, No. 32. (11 August 2009), pp. 13175-13179. by David M. Chenoweth, Peter B. Dervan posted to dna allostery by ubcg08l on 2009-09-23 09:40:41 as along with 1 person semin
	The Protein Data Bank: a computer-based archival file for macromolecular structures. [My Copy] Journal of molecular biology, Vol. 112, No. 3. (25 May 1977), pp. 535-542. by F. C. Bernstein, T. F. Koetzle, G. J. Williams, et al.E. F. Meyer, M. D. Brice, J. R. Rodgers, O. Kennard, T. Shimanouchi, M. Tasumi posted to databases by ubcg08l on 2009-09-21 16:24:42 as along with 2 people jwm j3xucite
	The development of versions 3 and 4 of the Cambridge Structural Database System [My Copy] Journal of Chemical Information and Computer Sciences, Vol. 31, No. 2. (1 May 1991), pp. 187-204. by Frank H. Allen, John E. Davies, Jean J. Galloy, et al.Owen Johnson, Olga Kennard, Clare F. Macrae, Eleanor M. Mitchell, Gary F. Mitchell, J. Michael Smith, David G. Watson posted to databases by ubcg08l on 2009-09-21 16:21:13 as
	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
	Cooperativity and biological complexity. [My Copy] Nature chemical biology, Vol. 4, No. 8. (August 2008), pp. 435-439. by Adrian Whitty posted to allostery by ubcg08l on 2009-09-07 14:50:09 as along with 4 people chica higueruelo paulschlesinger phoenixzxl
	The origin of allosteric functional modulation: multiple pre-existing pathways. [My Copy] Structure (London, England : 1993), Vol. 17, No. 8. (12 August 2009), pp. 1042-1050. by Antonio del Sol, Chung-Jung J. Tsai, Buyong Ma, Ruth Nussinov posted to allostery by ubcg08l on 2009-09-07 14:44:31 as along with 4 people and 2 groups higueruelo pablocarb okapi barry structural_bioinformatics McCammon
	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
	Global distribution of conformational states derived from redundant models in the PDB points to non-uniqueness of the protein structure [My Copy] Proceedings of the National Academy of Sciences, Vol. 106, No. 26. (30 June 2009), pp. 10505-10510. by Prasad V. Burra, Ying Zhang, Adam Godzik, Boguslaw Stec posted to protein-ensembles flexibility by ubcg08l on 2009-09-04 13:22:13 as along with 6 people and 1 group apaydin sobolevnrm philcarter aalibes TRHvidsten zwang Orengo Group Journal Picks
	The flexible pocketome engine for structural chemogenomics. [My Copy] Methods in molecular biology (Clifton, N.J.), Vol. 575 (2009), pp. 249-279. by Ruben Abagyan, Irina Kufareva posted to protein-ensembles pockets flexibility docking by ubcg08l on 2009-09-04 13:10:43 as

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fragments	57
hotspots	25
file-import-09-03-30	18
drug_discovery	15
experimental	14
protein-ensembles	14
structure-based	11
systems_biology	11
differential_geometry	10
docking	10
conformational	8
protein-protein	7
snps	7
allostery	6
dna_binding_drugs	6
electrostatic	6
hinges	6
mdm2	6
clustering	5
druggability	5
fgf	5
genomics	5
p53	5
binding	4
folding-binding	4
grb2	4
kinases	4
mb_review	4
nmr	4
redundant_structures	4
similarity	4
alignment	3
databases	3
de_novo	3
druggable	3
essential-dynamics	3
flexibility	3
interactions	3
kinase	3
mcss	3
pharmacophores	3
scoring	3
sh2	3
sites	3
spr	3
bioinformatics	2
cancer	2
comformational	2
comparative	2
complexity	2
efficiency	2
ensembles	2
fragment-linking	2
geometry	2
interactome	2
library	2
modelling	2
mscs	2
normal-modes	2
pockets	2
screening	2
solvent	2
tautomer	2
tethering	2
tfos	2
virtual	2
zinc_fingers	2
case_study	1
cdk	1
chemical_universe	1
chemical_web	1
computational	1
cores	1
crystallography	1
data	1
dna	1
dna-ligand	1
domains	1
dynamics	1
fcs2	1
forcefields	1
fra	1
fragment	1
gpcrs	1
history	1
hydrophobicity	1
induced_fit	1
information_theory	1
isostere	1
mb	1
minor_groove_binders	1
misc	1
modes	1
normal	1
pathways	1
polypharmacology	1
protein	1
protein-dna	1
receptor	1
review	1
rna_binding_drugs	1
sas	1
shape	1
sift	1
stabilisation	1
structural	1
vehicle	1
water	1

ubcg08l's library 214 articles Export

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