ucbcjbm's library 339 articles Export

	In Silico Classification of hERG Channel Blockers: a Knowledge-Based Strategy [My Copy] ChemMedChem, Vol. 1, No. 6. (2006), pp. 622-630. by Elodie Dubus, Ismaïl Ijjaali, François Petitet, André Michel posted to no-tag by ucbcjbm on 2009-11-18 15:49:07 as along with 1 person superpyrin
	Brain drug targeting: a computational approach for overcoming blood–brain barrier [My Copy] Drug Discovery Today, Vol. 14, No. 21-22. (30 November 2009), pp. 1030-1036. by Ahmad R. Mehdipour, Mehrdad Hamidi posted to no-tag by ucbcjbm on 2009-11-13 13:03:46 as
	How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 1. (26 January 2009), pp. 108-119. by Andreas Bender, Jeremy L. Jenkins, Josef Scheiber, Sai C. Sukuru, Meir Glick, John W. Davies posted to no-tag by ucbcjbm on 2009-11-09 15:09:14 as along with 7 people JALumley carlosjavierna zimbo1 jbesnard sschurer sameguy jxl
	Assignment of benzodiazepine UV absorption spectra by the use of photoelectron spectroscopy [My Copy] Chemical Physics Letters, Vol. 355, No. 5-6. (8 April 2002), pp. 457-464. by O. Khvostenko posted to no-tag by ucbcjbm on 2009-11-04 14:49:58 as
	Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Moller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors [My Copy] The Journal of Physical Chemistry, Vol. 100, No. 41. (1 January 1996), pp. 16502-16513. by Anthony P. Scott, Leo Radom posted to no-tag by ucbcjbm on 2009-11-04 14:01:02 as along with 2 people tovrstra kimikazu
	Functional Versatility and Molecular Diversity of the Metabolic Map of Escherichia coli [My Copy] Genome Research, Vol. 11, No. 9. (1 September 2001), pp. 1503-1510. by Sophia Tsoka, Christos A. Ouzounis posted to no-tag by ucbcjbm on 2009-10-12 11:35:50 as along with 2 people kuhn tny
	Diisophorone and related compounds. Part 19 Synthesis and reactions of 6,8-dibromodiisophorones [My Copy] Monatshefte für Chemie / Chemical Monthly, Vol. 119, No. 2. (1 February 1988), pp. 195-213. by Frederick Kurzer, John B. O. Mitchell, Jayantilal N. Patel posted to no-tag by ucbcjbm on 2009-10-09 18:00:04 as
	On the electrostatic directionality of NH...OC hydrogen bonding [My Copy] Chemical Physics Letters, Vol. 154, No. 3. (20 January 1989), pp. 267-272. by J. B. O. Mitchell, S. L. Price posted to no-tag by ucbcjbm on 2009-10-09 17:56:18 as
	On the relative strengths of amide…amide and amide…water hydrogen bonds [My Copy] Chemical Physics Letters, Vol. 180, No. 6. (7 June 1991), pp. 517-523. by J. B. O. Mitchell, S. L. Price posted to no-tag by ucbcjbm on 2009-10-09 17:54:42 as
	The nature of the N-H...O=C hydrogen bond: An intermolecular perturbation theory study of the formamide/formaldehyde complex [My Copy] Journal of Computational Chemistry, Vol. 11, No. 10. (1990), pp. 1217-1233. by John B. O. Mitchell, Sarah L. Price posted to no-tag by ucbcjbm on 2009-10-09 17:52:57 as
	Towards an understanding of the arginine-aspartate interaction [My Copy] Journal of Molecular Biology, Vol. 226, No. 1. (July 1992), pp. 251-262. by J. B. O. Mitchell, J. M. Thornton, J. Singh, S. L. Price posted to no-tag by ucbcjbm on 2009-10-09 17:48:45 as
	A comparison of three theoretical approaches to the study of side-chain interactions in proteins [My Copy] Faraday Trans., Vol. 89, No. 15. (1993), pp. 2619-2630. by John B. O. Mitchell, C. Lilian Nandi, Janet M. Thornton, Sarah L. Price, Juswinder Singh, Michael Snarey posted to no-tag by ucbcjbm on 2009-10-09 17:40:06 as
	Amino/Aromatic Interactions in Proteins: Is the Evidence Stacked Against Hydrogen Bonding? [My Copy] Journal of Molecular Biology, Vol. 239, No. 2. (2 June 1994), pp. 315-331. by J. B. O. Mitchell, C. L. Nandi, I. K. McDonald, J. M. Thornton, S. L. Price posted to no-tag by ucbcjbm on 2009-10-09 17:36:50 as along with 1 person bicko
	Modelling the interactions of protein side-chains [My Copy] Molecular Engineering, Vol. 5, No. 1. (1 March 1995), pp. 89-105. by John B. O. Mitchell, Janet M. Thornton, Sarah L. Price posted to no-tag by ucbcjbm on 2009-10-09 17:34:01 as
	Multipole-based calculation of the polarization energy [My Copy] Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 94, No. 5. (1 November 1996), pp. 287-295. by John B. O. Mitchell posted to no-tag by ucbcjbm on 2009-10-09 17:30:19 as
	Design, synthesis and structure of a zinc finger with an artificial β-turn [My Copy] Journal of Molecular Biology, Vol. 279, No. 4. (19 June 1998), pp. 973-986. by John H. Viles, Sunil U. Patel, John B. O. Mitchell, et al.Claire M. Moody, David E. Justice, Julia Uppenbrink, Paul M. Doyle, Harris, Peter J. Sadler, Janet M. Thornton posted to no-tag by ucbcjbm on 2009-10-09 17:19:24 as
	1-Octanol/Water Partition Coefficients of n-Alkanes from Molecular Simulations of Absolute Solvation Free Energies [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 9. (8 September 2009), pp. 2436-2446. by Nuno M. Garrido, António J. Queimada, Miguel Jorge, Eugénia A. Macedo, Ioannis G. Economou posted to no-tag by ucbcjbm on 2009-10-09 16:33:17 as
	The relation between the divergence of sequence and structure in proteins. [My Copy] The EMBO journal, Vol. 5, No. 4. (April 1986), pp. 823-826. by C. Chothia, A. M. Lesk posted to no-tag by ucbcjbm on 2009-10-01 13:20:53 as along with 13 people and 6 groups martainn bertelsen semin sgoetz cen4ik ana pansapiens jwm Einat marcius xdeupi ffranca insectopalo structural_bioinformatics Radiation_Damage Stressosome Bioinformatics BioinfoCIPF SGU-CIPF
	Principles of docking: An overview of search algorithms and a guide to scoring functions. [My Copy] Proteins, Vol. 47, No. 4. (1 June 2002), pp. 409-443. by Inbal Halperin, Buyong Ma, Haim Wolfson, Ruth Nussinov posted to no-tag by ucbcjbm on 2009-10-01 13:20:39 as along with 25 people and 4 groups rabio flbarroso csrocha oteri timg dgruiz cantupaz apaydin bicko chad_davis yongzhao ttjoseph nickolay ima sangeetha dgront blackbart gane5h mmuecke kazemi bpagano massivemayhem cjeans Evangelia nigham Structural Biology Group TorVergata Bioinformatics TSRI_MGL insilicodrug
	Ten thousand interactions for the molecular biologist [My Copy] Nature Biotechnology, Vol. 22, No. 10. (06 October 2004), pp. 1317-1321. by Patrick Aloy, Robert B. Russell posted to no-tag by ucbcjbm on 2009-10-01 13:20:30 as along with 14 people and 2 groups krapnik flbarroso mikaellund baaden jwm bicko chad_davis dullhunk dgront drastic ruvido Evangelia higueruelo timg Radiation_Damage Stressosome
	Evolutionary information for specifying a protein fold [My Copy] Nature, Vol. 437, No. 7058., pp. 512-518. by Michael Socolich, Steve W. Lockless, William P. Russ, Heather Lee, Kevin H. Gardner, Rama Ranganathan posted to no-tag by ucbcjbm on 2009-10-01 13:20:18 as along with 15 people and 5 groups ana barry lna bpb Einat balajis marcius gbart analogAI nirfriedman caporaso massivemayhem mingzhi bethbromley ca3295 structural_bioinformatics Bioinformatics biomedical-nlp BioinfoCIPF SGU-CIPF
	CATH--a hierarchic classification of protein domain structures. [My Copy] Structure (London, England : 1993), Vol. 5, No. 8. (15 August 1997), pp. 1093-1108. by C. A. Orengo, A. D. Michie, S. Jones, D. T. Jones, M. B. Swindells, J. M. Thornton posted to no-tag by ucbcjbm on 2009-10-01 13:20:07 as along with 14 people and 4 groups flbarroso kumar_physics semin sebk tjimenez dimka jwm chad_davis Einat caporaso massivemayhem sim82 jteyra gulkur structural_bioinformatics Radiation_Damage Stressosome biomedical-nlp
	A statistical framework to evaluate virtual screening [My Copy] BMC Bioinformatics, Vol. 10, No. 1. (20 July 2009), 225. by Wei Zhao, Kirk Hevener, Stephen White, Richard Lee, James Boyett posted to no-tag by ucbcjbm on 2009-09-29 12:03:06 as along with 1 person olberd
	The Protein Data Bank [My Copy] Nucl. Acids Res., Vol. 28, No. 1. (1 January 2000), pp. 235-242. by Helen M. Berman, John Westbrook, Zukang Feng, et al.Gary Gilliland, T. N. Bhat, Helge Weissig, Ilya N. Shindyalov, Philip E. Bourne posted to no-tag by ucbcjbm on 2009-09-23 12:46:22 as along with 44 people and 5 groups krapnik barmak7282 viktor21614 badi TLVincent maria_hauser Martin8223 tomjad Diego_Prada flbarroso Taguan oceanwind dsmueller fisherp semin MarcoAlvarez kumar_physics LamBras RamuAnandakrishnan nlapalu reyez nigham lillekatt thaliana dimka kuhn jwm vavi bicko itmeson dgront caporaso condon aengisch debatebob massivemayhem gisle girschick selrac tji higueruelo boris_aguilar sebk timg References for 3DSim paper Radiation_Damage Stressosome biomedical-nlp beta
	Toward High-Resolution de Novo Structure Prediction for Small Proteins [My Copy] Science, Vol. 309, No. 5742. (16 September 2005), pp. 1868-1871. by Philip Bradley, Kira M. S. Misura, David Baker posted to no-tag by ucbcjbm on 2009-09-23 12:45:50 as along with 11 people and 4 groups paddydu kgutwin BragilMassoud ana barry thaliana jwm vavi marcius gbart thamelry structural_bioinformatics Bioinformatics BioinfoCIPF SGU-CIPF
	Relating Three-Dimensional Structures to Protein Networks Provides Evolutionary Insights [My Copy] Science, Vol. 314, No. 5807. (22 December 2006), pp. 1938-1941. by Philip M. Kim, Long J. Lu, Yu Xia, Mark B. Gerstein posted to no-tag by ucbcjbm on 2009-09-23 12:45:27 as along with 23 people and 2 groups pablocarb mgomes rsaito MatthiasReimann cerca bicko lfriedl chad_davis Einat tny choonpeng timflutre grahamc ramensky massivemayhem efge lpfernandes cdeane Pao-Yang phoenixzxl carlk paolomarcatili saket structural_bioinformatics kdl
	Evolution of function in protein superfamilies, from a structural perspective [My Copy] Journal of Molecular Biology, Vol. 307, No. 4. (6 April 2001), pp. 1113-1143. by Annabel E. Todd, Christine A. Orengo, Janet M. Thornton posted to no-tag by ucbcjbm on 2009-09-23 12:43:58 as along with 10 people and 2 groups flbarroso yuslinaz sgoetz ana kuhn tny sriram_s cdallett uz_labu_laimi sim82 structural_bioinformatics Bioinformatics
	Support Vector Machines and Kernels for Computational Biology [My Copy] PLoS Comput Biol, Vol. 4, No. 10. (31 October 2008), e1000173. by Asa Ben-Hur, Cheng S. Ong, Sören Sonnenburg, Bernhard Schölkopf, Gunnar Rätsch posted to no-tag by ucbcjbm on 2009-09-23 12:42:48 as along with 32 people and 3 groups guhjy VGreiff tomhebbron thegoose Zephyrus phoenixzxl winterschlaefer kshameer svozil mmartin jfr MarcoAlvarez sobolevnrm Yanno Scis0000002 srp33 GustavoLacerda nuin rdiaz dakelley rschulz Borelli taguchi kristina bayesian chad_davis mdstobbe tny giovenko markchen druvus GeeSharpMinor Bioinformatics baker-group VisionLab
	The Catalytic Site Atlas: a resource of catalytic sites and residues identified in enzymes using structural data [My Copy] Nucl. Acids Res., Vol. 32, No. suppl_1. (1 January 2004), pp. D129-133. by Craig T. Porter, Gail J. Bartlett, Janet M. Thornton posted to no-tag by ucbcjbm on 2009-09-23 12:41:56 as along with 12 people and 2 groups barmak7282 pablocarb tjimenez baaden chrn jwm gbart tny sriram_s massivemayhem siebertm grottenolm Radiation_Damage Stressosome
	Protein families and their evolution-a structural perspective. [My Copy] Annu Rev Biochem, Vol. 74 (2005), pp. 867-900. by C. A. Orengo, J. M. Thornton posted to no-tag by ucbcjbm on 2009-09-23 12:41:05 as along with 18 people and 6 groups flbarroso kumar_physics yuslinaz ssgong ana barry tjimenez jwm chad_davis Einat Schmidtc marcius sriram_s ezotenko redelings medic0747 nigham sim82 structural_bioinformatics Radiation_Damage Stressosome Bioinformatics BioinfoCIPF SGU-CIPF
	What is principal component analysis? [My Copy] Nature Biotechnology, Vol. 26, No. 3. (01 March 2008), pp. 303-304. by Markus Ringner posted to no-tag by ucbcjbm on 2009-09-23 12:40:17 as along with 69 people and 3 groups singhsh Jporci tnhh ruvido daforerog Diego_Prada abellogin nguizard thegoose2 arsyed Zephyrus flips svozil VGreiff kaniko ssgong Yanno guhjy operon barry baaic dullhunk Bevan_Weir zeji gareth massivemayhem zwang GustavoLacerda GeeSharpMinor bmaust zambujo mingzhi starz1010101 maralena wchannels sunhwan jennifermbui kdelavega zhouyu rsantana sobolevnrm fryanpan kengg rvosa dekay23 adacier hpaces waghsk rchauhan pavanghatty kristgy jfr bibay2004 xingxu quianominorleo craigwilson06 ashko markusd dayjm dimka i-stevenson chrissp100 tharris ale mjoach HugoMarcelo jdiezperezj rrbarb Nici baker-group FAB-lab Bioinformatics
	Gapped BLAST and PSI-BLAST: a new generation of protein database search programs. [My Copy] Nucleic acids research, Vol. 25, No. 17. (1 September 1997), pp. 3389-3402. by S. F. Altschul, T. L. Madden, A. A. Schäffer, et al.J. Zhang, Z. Zhang, W. Miller, D. J. Lipman posted to no-tag by ucbcjbm on 2009-09-23 12:39:20 as along with 68 people and 5 groups rshe niallhaslam timhubbard parnell tfuji maria_hauser jbhiatt yylin mgomes BioNica idoerg pjcite swp09 kgutwin mcbla cpwardell johanviklund daforerog nlapalu sebk tjimenez shung pwais dakelley knaseanka setar iakes miguel kaarsinogen bjorns bicko jmeppley chad_davis balajis nuke2005 eweaver david_parsons indigoviolet dullhunk robert dgront happy_manatee caporaso treangen kengg manzanita CitoJam jdelcampo aengisch rabio massivemayhem mirzazadeh azazello sujaikumar beatrizfernandez GustavoLacerda siebertm adijr viktor21614 mijam grottenolm bandrewfox edvin newton1234 mariakmejia granujilla marti CharlesM References for 3DSim paper EisenLab biomedical-nlp Microbial-Ecology Plantandetc
	Understanding nature's catalytic toolkit. [My Copy] Trends Biochem Sci (5 October 2005) by Alex Gutteridge, Janet M. Thornton posted to no-tag by ucbcjbm on 2009-09-23 12:38:56 as along with 11 people and 4 groups ana jwm Einat alexg gbart eweaver tny noby siebertm grottenolm sim82 structural_bioinformatics Radiation_Damage Stressosome Bioinformatics
	Progress in Modeling of Protein Structures and Interactions [My Copy] Science, Vol. 310, No. 5748. (28 October 2005), pp. 638-642. by Ora Schueler-Furman, Chu Wang, Phil Bradley, Kira Misura, David Baker posted to no-tag by ucbcjbm on 2009-09-23 12:37:29 as along with 18 people and 3 groups krapnik rabio paddydu flbarroso thaliana jwm vavi bicko KyuhoLee marcius eweaver tny nickolay dgront rsantana mirzazadeh insectopalo barry BioinfoCIPF SGU-CIPF structural_bioinformatics
	Evolutionarily Conserved Substrate Substructures for Automated Annotation of Enzyme Superfamilies [My Copy] PLoS Comput Biol, Vol. 4, No. 8. (1 August 2008), e1000142. by Ranyee A. Chiang, Andrej Sali, Patricia C. Babbitt posted to no-tag by ucbcjbm on 2009-08-28 13:12:28 as along with 2 people and 1 group pablocarb stajich Mycology
	Aqueous Solubility Prediction Based on Weighted Atom Type Counts and Solvent Accessible Surface Areas [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 3. (23 March 2009), pp. 571-581. by Junmei Wang, Tingjun Hou, Xiaojie Xu posted to no-tag by ucbcjbm on 2009-08-28 12:47:46 as
	Small Molecule Subgraph Detector (SMSD) toolkit [My Copy] Journal of Cheminformatics, Vol. 1, No. 1. (2009), 12. by Syed A. Rahman, Matthew Bashton, Gemma Holliday, Rainer Schrader, Janet Thornton posted to no-tag by ucbcjbm on 2009-08-28 12:38:51 as along with 3 people and 1 group cdsouthan reyez grottenolm Journal picks
	Scoring functions: A view from the bench [My Copy] Journal of Computer-Aided Molecular Design, Vol. 13, No. 2. (1 March 1999), pp. 99-108. by Jeremy R. H. Tame posted to no-tag by ucbcjbm on 2009-07-21 16:52:43 as
	Convergent dynamics in the protease enzymatic superfamily [My Copy] (15 Sep 2006) by Vincenzo Carnevale, Simone Raugei, Cristian Micheletti, Paolo Carloni posted to no-tag by ucbcjbm on 2009-07-21 16:49:54 as
	Improved approach for proteochemometrics modeling: application to organic compound--amine G protein-coupled receptor interactions [My Copy] Bioinformatics, Vol. 21, No. 23. (1 December 2005), pp. 4289-4296. by Maris Lapinsh, Peteris Prusis, Staffan Uhlen, Jarl E. S. Wikberg posted to no-tag by ucbcjbm on 2009-07-21 16:42:02 as
	Inside the Hsp90 inhibitors binding mode through induced fit docking [My Copy] Journal of Molecular Graphics and Modelling, Vol. 27, No. 6. (February 2009), pp. 712-722. by A. Lauria, M. Ippolito, A. Almerico posted to no-tag by ucbcjbm on 2009-07-17 16:50:49 as along with 1 person carlosjavierna
	The protein-small-molecule database, a non-redundant structural resource for the analysis of protein-ligand binding [My Copy] Bioinformatics, Vol. 25, No. 5. (1 March 2009), pp. 615-620. by Izhar Wallach, Ryan Lilien posted to no-tag by ucbcjbm on 2009-07-17 16:30:13 as along with 5 people zwang reyez carlosjavierna pauldobson apaydin
	Comparison of 2D Fingerprint Types and Hierarchy Level Selection Methods for Structural Grouping Using Ward's Clustering [My Copy] Journal of Chemical Information and Computer Sciences, Vol. 40, No. 1. (1 January 2000), pp. 155-162. by D. J. Wild, C. J. Blankley posted to no-tag by ucbcjbm on 2009-07-17 15:55:48 as along with 1 person chemhack
	On Outliers and Activity CliffsWhy QSAR Often Disappoints [My Copy] Journal of Chemical Information and Modeling, Vol. 46, No. 4. (1 July 2006), pp. 1535-1535. by Gerald M. Maggiora posted to no-tag by ucbcjbm on 2009-07-17 11:05:03 as
	Amodiaquinium dichloride dihydrate from laboratory powder diffraction data [My Copy] Acta Crystallographica Section E, Vol. 62, No. 9. (Sep 2006), pp. o4196-o4199. by Antonio Llinàs, László Fábián, Jonathan C. Burley, Jacco van de Streek, Jonathan M. Goodman posted to no-tag by ucbcjbm on 2009-07-17 11:02:57 as
	Prediction of mutagenic toxicity by combination of Recursive Partitioning and Support Vector Machines. [My Copy] Molecular diversity, Vol. 11, No. 2. (May 2007), pp. 59-72. by Q. Liao, J. Yao, S. Yuan posted to no-tag by ucbcjbm on 2009-07-17 10:29:38 as
	Quasiplanarity of the Peptide Bond [My Copy] The Journal of Physical Chemistry A, Vol. 112, No. 4. (1 January 2008), pp. 693-699. by Jakub Chalupsky, Jiri Vondrasek, Vladimir Spirko posted to no-tag by ucbcjbm on 2009-07-17 10:23:01 as along with 1 person loison
	Hidden Active Information in a Random Compound Library: Extraction Using a Pseudo-Structure−Activity Relationship Model [My Copy] Journal of Chemical Information and Modeling, Vol. 48, No. 3. (1 March 2008), pp. 575-582. by Hiroaki Fukunishi, Reiji Teramoto, Jiro Shimada posted to no-tag by ucbcjbm on 2009-07-17 10:20:54 as
	hERG Classification Model Based on a Combination of Support Vector Machine Method and GRIND Descriptors [My Copy] Molecular Pharmaceutics, Vol. 5, No. 1. (1 February 2008), pp. 117-127. by Qiyuan Li, Flemming S. Jørgensen, Tudor Oprea, Søren Brunak, Olivier Taboureau posted to no-tag by ucbcjbm on 2009-07-17 10:17:04 as
	Development and Evaluation of an in Silico Model for hERG Binding [My Copy] Journal of Chemical Information and Modeling, Vol. 46, No. 1. (1 January 2006), pp. 392-400. by Minghu Song, Matthew Clark posted to no-tag by ucbcjbm on 2009-07-17 10:15:05 as along with 1 person tomb

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