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	Prediction of Protein-Ligand Interactions. Docking and Scoring: Successes and Gaps. [My Copy] J Med Chem, Vol. 49, No. 20. (5 October 2006), pp. 5851-5855. by Andrew R. Leach, Brian K. Shoichet, Catherine E. Peishoff posted by 5 people ucbcjbm BragilMassoud dgruiz kazemi massivemayhem
	A geometric approach to macromolecule-ligand interactions. [My Copy] J Mol Biol, Vol. 161, No. 2. (25 October 1982), pp. 269-288. by I. D. Kuntz, J. M. Blaney, S. J. Oatley, R. Langridge, T. E. Ferrin posted by 4 people Diego_Prada dfgreen BragilMassoud kazemi
	Comparative evaluation of eight docking tools for docking and virtual screening accuracy. [My Copy] Proteins, Vol. 57, No. 2. (1 November 2004), pp. 225-242. by E. Kellenberger, J. Rodrigo, P. Muller, D. Rognan posted by 8 people klexa oteri BragilMassoud dgruiz sangeetha schlauchi Bioinformatics insilicodrug
	Probing flexibility and ?induced-fit? phenomena in aldose reductase by comparative crystal structure analysis and molecular dynamics simulations [My Copy] Proteins: Structure, Function, and Bioinformatics, Vol. 56, No. 1. (2004), pp. 52-66. by Christoph A. Sotriffer, Oliver Krämer, Gerhard Klebe posted by 3 people aqeel kazemi LamBras
	Conformational flexibility models for the receptor in structure based drug design. [My Copy] Curr Pharm Des, Vol. 9, No. 20. (2003), pp. 1635-1648. by M. L. Teodoro, L. E. Kavraki posted by 3 people aqeel kazemi LamBras
	Application of a Theory of Enzyme Specificity to Protein Synthesis [My Copy] Proceedings of the National Academy of Sciences of the United States of America, Vol. 44, No. 2. (February 1958), pp. 98-104. by D. E. Koshland posted by 8 people aqeel cen4ik apostola robert kazemi nigham sim82 boris_aguilar
	A hybrid method of molecular dynamics and harmonic dynamics for docking of flexible ligand to flexible receptor. [My Copy] J Comput Chem, Vol. 25, No. 16. (December 2004), pp. 1995-2005. by R. Tatsumi, Y. Fukunishi, H. Nakamura posted by 3 people aqeel kazemi LamBras
	Implications of protein flexibility for drug discovery. [My Copy] Nat Rev Drug Discov, Vol. 2, No. 7. (July 2003), pp. 527-541. by S. J. Teague posted by 6 people aqeel simone yiban kazemi LamBras higueruelo
	Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein-Ligand Complexes [My Copy] J. Med. Chem. (23 September 2006) by R. A. Friesner, R. B. Murphy, M. P. Repasky, et al.L. L. Frye, J. R. Greenwood, T. A. Halgren, P. C. Sanschagrin, D. T. Mainz posted by 7 people snichols15 flbarroso BragilMassoud dgruiz daevans LamBras middledomain
	Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy. [My Copy] J Med Chem, Vol. 47, No. 7. (25 March 2004), pp. 1739-1749. by R. A. Friesner, J. L. Banks, R. B. Murphy, et al.T. A. Halgren, J. J. Klicic, D. T. Mainz, M. P. Repasky, E. H. Knoll, M. Shelley, J. K. Perry, D. E. Shaw, P. Francis, P. S. Shenkin posted by 8 people snichols15 flbarroso BragilMassoud dgruiz cantupaz nachtalp LamBras dbougioukou
	Targeting Protein-Protein Interactions with Small Molecules: Challenges and Perspectives for omputational Binding Epitope Detection and Ligand Finding [My Copy] Current Medicinal Chemistry, Vol. 13, No. 22. (September 2006), pp. 2607-2625. by Gonzalez-Ruiz, Domingo, Gohlke, Holger posted by 3 people dgruiz aqeel higueruelo
	Improved sampling methods for molecular simulation. [My Copy] Curr Opin Struct Biol, Vol. 17, No. 2. (April 2007), pp. 187-191. by H. Lei, Y. Duan posted by 4 people viktor21614 aqeel BragilMassoud allmensch
	Identifying allosteric fluctuation transitions between different protein conformational states as applied to Cyclin Dependent Kinase 2 [My Copy] BMC Bioinformatics, Vol. 8 (07 February 2007), 45. by Jenny Gu, Philip E. Bourne posted by 3 people BragilMassoud lna aqeel
	A Coarse-Grained Normal Mode Approach for Macromolecules: An Efficient Implementation and Application to Ca2+-ATPase [My Copy] Biophys. J., Vol. 83, No. 5. (1 November 2002), pp. 2457-2474. by Guohui Li, Qiang Cui posted by 2 people BragilMassoud aqeel
	A new approach for determining low-frequency normal modes in macromolecules [My Copy] Biopolymers, Vol. 34, No. 6. (1 February 2004), pp. 759-771. by Philippe Durand, Georges Trinquier, Yves-Henri Sanejouand posted by 2 people BragilMassoud aqeel
	Coarse-grained normal mode analysis in structural biology [My Copy] Current Opinion in Structural Biology, Vol. 15, No. 5. (October 2005), pp. 586-592. by Ivet Bahar, Aj Rader posted by 10 people BragilMassoud apaydin barry aqeel shuns scis0000001 insectopalo structural_bioinformatics Bioinformatics higueruelo
	Coupling between catalytic site and collective dynamics: a requirement for mechanochemical activity of enzymes. [My Copy] Structure (Camb), Vol. 13, No. 6. (June 2005), pp. 893-904. by L. W. Yang, I. Bahar posted by 5 people BragilMassoud baaden lna aqeel chrn
	Probing the local dynamics of nucleotide-binding pocket coupled to the global dynamics: myosin versus kinesin. [My Copy] Biophys J (6 May 2005) by Wenjun Zheng, Bernard R R. Brooks posted by 8 people BragilMassoud barry baaden aqeel shuns qwermish structural_bioinformatics Bioinformatics
	Fast principal component analysis using fixed-point algorithm [My Copy] Pattern Recognition Letters, Vol. 28, No. 10. (15 July 2007), pp. 1151-1155. by A. Sharma, K. Paliwal posted by 1 person kazemi
	An improved relaxed complex scheme for receptor flexibility in computer-aided drug design. [My Copy] J Comput Aided Mol Des (15 January 2008) by Rommie E. Amaro, Riccardo Baron, J A. McCammon posted by 9 people karinaecomp Structural Biology Group TorVergata oteri McCammon jmccammon rbaron higueruelo kazemi LamBras
	Direct manipulation of free-form deformations [My Copy] SIGGRAPH Comput. Graph., Vol. 26, No. 2. (July 1992), pp. 177-184. by William M. Hsu, John F. Hughes, Henry Kaufman posted by 1 person kazemi
	Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors [My Copy] Angewandte Chemie International Edition, Vol. 41, No. 15. (2002), pp. 2644-2676. by Holger Gohlke, Gerhard Klebe posted by 4 people kazemi superpyrin LamBras boris_aguilar
	A check on rational drug design: crystal structure of a complex of human immunodeficiency virus type 1 protease with a novel gamma-turn mimetic inhibitor. [My Copy] J Med Chem, Vol. 38, No. 17. (18 August 1995), pp. 3246-3252. by S. S. Hoog, B. Zhao, E. Winborne, et al.S. Fisher, D. W. Green, R. L. DesJarlais, K. A. Newlander, J. F. Callahan, M. L. Moore, W. F. Huffman posted by 1 person kazemi
	Automated docking of ligands to an artificial active site: augmenting crystallographic analysis with computer modeling. [My Copy] J Comput Aided Mol Des, Vol. 17, No. 8. (August 2003), pp. 525-536. by R. J. Rosenfeld, D. S. Goodsell, R. A. Musah, G. M. Morris, D. B. Goodin, A. J. Olson posted by 2 people oteri kazemi
	Comparison of multiple Amber force fields and development of improved protein backbone parameters. [My Copy] Proteins, Vol. 65, No. 3. (15 November 2006), pp. 712-725. by Viktor Hornak, Robert Abel, Asim Okur, Bentley Strockbine, Adrian Roitberg, Carlos Simmerling posted by 11 people arnaucordomi Vadikus bmduggan baaden lna allmensch choonpeng kazemi barry GermanErlenkamp RamuAnandakrishnan
	Loop flexibility and solvent dynamics as determinants for the selective inhibition of cyclin-dependent kinase 4: comparative molecular dynamics simulation studies of CDK2 and CDK4. [My Copy] Chembiochem, Vol. 5, No. 12. (3 December 2004), pp. 1662-1672. by H. Park, M. S. Yeom, S. Lee posted by 1 person kazemi
	Screening a peptidyl database for potential ligands to proteins with side-chain flexibility [My Copy] Proteins: Structure, Function, and Genetics, Vol. 33, No. 1. (1998), pp. 74-87. by Volker Schnecke, Craig A. Swanson, Elizabeth D. Getzoff, John A. Tainer, Leslie A. Kuhn posted by 1 person kazemi
	Structure-Based Design of Novel Dihydroalkoxybenzyloxopyrimidine Derivatives as Potent Nonnucleoside Inhibitors of the Human Immunodeficiency Virus Reverse Transcriptase [My Copy] Antimicrob. Agents Chemother., Vol. 42, No. 12. (1 December 1998), pp. 3225-3233. by Elise A. Sudbeck, Chen Mao, Rakesh Vig, T. K. Venkatachalam, Lisa Tuel-Ahlgren, Fatih M. Uckun posted by 1 person kazemi
	Automated docking to multiple target structures: incorporation of protein mobility and structural water heterogeneity in AutoDock. [My Copy] Proteins, Vol. 46, No. 1. (1 January 2002), pp. 34-40. by F. Osterberg, G. M. Morris, M. F. Sanner, A. J. Olson, D. S. Goodsell posted by 4 people oteri karinaecomp AliceWang kazemi
	"Soft docking": matching of molecular surface cubes. [My Copy] J Mol Biol, Vol. 219, No. 1. (5 May 1991), pp. 79-102. by F. Jiang, S. H. Kim posted by 2 people kazemi LamBras
	Target validation of G-protein coupled receptors. [My Copy] Drug Discov Today, Vol. 7, No. 4. (15 February 2002), pp. 235-246. by A. Wise, K. Gearing, S. Rees posted by 1 person kazemi
	Harmonic modes as variables to approximately account for receptor flexibility in ligand-receptor docking simulations: Application to DNA minor groove ligand complex [My Copy] Journal of Computational Chemistry, Vol. 20, No. 3. (1999), pp. 287-300. by Martin Zacharias, Heinz Sklenar posted by 1 person kazemi
	An automated computer vision and roboticsbased technique for 3-D flexible biomolecular docking and matching [My Copy] Comput. Appl. Biosci., Vol. 11, No. 1. (1 February 1995), pp. 87-99. by Bilha Sandak, Ruth Nussinov, Haim J. Wolfson posted by 1 person kazemi
	Flexible docking allowing induced fit in proteins: Insights from an open to closed conformational isomers [My Copy] Proteins: Structure, Function, and Genetics, Vol. 32, No. 2. (1998), pp. 159-174. by Bilha Sandak, Haim J. Wolfson, Ruth Nussinov posted by 2 people kazemi LamBras
	Theory of macromolecule-ligand interactions [My Copy] Current Opinion in Structural Biology, Vol. 4, No. 2. (1994), pp. 240-245. by Peter A. Kollman posted by 1 person kazemi
	Calculation of ligand binding free energies from molecular dynamics simulations [My Copy] International Journal of Quantum Chemistry, Vol. 69, No. 1. (1998), pp. 77-88. by J. Marelius, T. Hansson, J. Åqvist posted by 2 people kazemi LamBras
	Rusting of the lock and key model for protein-ligand binding. [My Copy] Science, Vol. 254, No. 5034. (15 November 1991), pp. 954-955. by W. L. Jorgensen posted by 1 person kazemi
	Extending the accuracy limits of prediction for side-chain conformations1 [My Copy] Journal of Molecular Biology, Vol. 311, No. 2. (10 August 2001), pp. 421-430. by Zhexin Xiang, Barry Honig posted by 2 people carlosjavierna kazemi
	The penultimate rotamer library [My Copy] Proteins: Structure, Function, and Genetics, Vol. 40, No. 3. (2000), pp. 389-408. by Simon C. Lovell, Michael J. Word, Jane S. Richardson, David C. Richardson posted by 3 people dgront kazemi mijam
	Flexible protein-ligand docking by global energy optimization in internal coordinates. [My Copy] Proteins, Vol. Suppl 1 (1997), pp. 215-220. by M. Totrov, R. Abagyan posted by 3 people schlauchi kazemi LamBras
	Molecular docking to ensembles of protein structures. [My Copy] J Mol Biol, Vol. 266, No. 2. (21 February 1997), pp. 424-440. by R. M. Knegtel, I. D. Kuntz, C. M. Oshiro posted by 2 people kazemi LamBras
	Docking: successes and challenges. [My Copy] Curr Pharm Des, Vol. 11, No. 3. (2005), pp. 323-333. by V. Mohan, A. C. Gibbs, M. D. Cummings, E. P. Jaeger, R. L. DesJarlais posted by 4 people marcius kazemi BioinfoCIPF SGU-CIPF
	A method for induced-fit docking, scoring, and ranking of flexible ligands. Application to peptidic and pseudopeptidic beta-secretase (BACE 1) inhibitors. [My Copy] J Med Chem, Vol. 49, No. 20. (5 October 2006), pp. 5885-5894. by N. Moitessier, E. Therrien, S. Hanessian posted by 1 person kazemi
	Docking and Scoring - Theoretically Easy, Practically Impossible? [My Copy] Current Medicinal Chemistry, Vol. 13, No. 25. (October 2006), pp. 2995-3003. by Coupez, B., Lewis, R. A. posted by 1 person kazemi
	The relaxed complex method: Accommodating receptor flexibility for drug design with an improved scoring scheme. [My Copy] Biopolymers, Vol. 68, No. 1. (January 2003), pp. 47-62. by J. H. Lin, A. L. Perryman, J. R. Schames, J. A. McCammon posted by 9 people karinaecomp barry blackbart kazemi sobolevnrm structural_bioinformatics Bioinformatics baker-group LamBras
	Efficient conformational sampling of local side-chain flexibility. [My Copy] J Mol Biol, Vol. 326, No. 5. (7 March 2003), pp. 1651-1665. by P. Källblad, P. M. Dean posted by 3 people blackbart kazemi LamBras
	Molecular modelling probes: docking and scoring. [My Copy] Biochem Soc Trans, Vol. 31, No. Pt 5. (October 2003), pp. 980-984. by R. T. Kroemer posted by 3 people alexg papatonyhill kazemi
	ICM-DISCO docking by global energy optimization with fully flexible side-chains. [My Copy] Proteins, Vol. 52, No. 1. (1 July 2003), pp. 113-117. by J. Fernández-Recio, M. Totrov, R. Abagyan posted by 3 people bicko bluvsh1 kazemi
	Efficient rotamer elimination applied to protein side-chains and related spin glasses. [My Copy] Biophys J, Vol. 66, No. 5. (May 1994), pp. 1335-1340. by R. F. Goldstein posted by 7 people dfgreen dgront bluvsh1 kazemi rsantana mijam carlk
	Conformational analysis of the backbone-dependent rotamer preferences of protein sidechains. [My Copy] Nat Struct Biol, Vol. 1, No. 5. (May 1994), pp. 334-340. by R. L. Dunbrack, M. Karplus posted by 5 people nknii kazemi rsantana TCR_Signaling jwm
	Bayesian statistical analysis of protein side-chain rotamer preferences. [My Copy] Protein Sci, Vol. 6, No. 8. (August 1997), pp. 1661-1681. by R. L. Dunbrack, F. E. Cohen posted by 15 people MuraLab karbak nknii j3xucite dgront blackbart kazemi rsantana hmk TCR_Signaling LamBras mijam jwm phoenixzxl zwang
	Structural mechanisms for domain movements in proteins. [My Copy] Biochemistry, Vol. 33, No. 22. (7 June 1994), pp. 6739-6749. by M. Gerstein, A. M. Lesk, C. Chothia posted by 6 people boris_aguilar vktrfrnkl ana kazemi structural_bioinformatics Bioinformatics
	Molecular surface recognition: determination of geometric fit between proteins and their ligands by correlation techniques. [My Copy] Proc Natl Acad Sci U S A, Vol. 89, No. 6. (15 March 1992), pp. 2195-2199. by E. Katchalski-Katzir, I. Shariv, M. Eisenstein, A. A. Friesem, C. Aflalo, I. A. Vakser posted by 12 people babakap tjimenez jwm chad_davis ima j3xucite kazemi Radiation_Damage Stressosome Ema LamBras timg
	Development and testing of a general amber force field. [My Copy] J Comput Chem, Vol. 25, No. 9. (15 July 2004), pp. 1157-1174. by J. Wang, R. M. Wolf, J. W. Caldwell, P. A. Kollman, D. A. Case posted by 12 people rdf paddydu nigham lillekatt xdeupi gane5h kazemi megs easybakemuffin LabCompMed AndreaColetta pavanghatty
	FE: efficient molecular docking considering protein structure variations [My Copy] Journal of Molecular Biology, Vol. 308, No. 2. (27 April 2001), pp. 377-395. by Holger Clau[ss]en, Christian Buning, Matthias Rarey, Thomas Lengauer posted by 7 people LamBras Structural Biology Group TorVergata oteri apaydin blackbart kazemi carlk
	Small molecule antagonists of proteins. [My Copy] Biochem Pharmacol, Vol. 65, No. 1. (1 January 2003), pp. 1-8. by T. R. Gadek, J. B. Nicholas posted by 5 people dgruiz sangeetha Bioinformatics insilicodrug higueruelo
	Analysis and optimization of structure-based virtual screening protocols. (3). New methods and old problems in scoring function design. [My Copy] J Mol Graph Model, Vol. 22, No. 1. (September 2003), pp. 41-53. by R. Smith, R. E. Hubbard, D. A. Gschwend, A. R. Leach, A. C. Good posted by 4 people dgruiz sangeetha Bioinformatics insilicodrug
	Data clustering: a review [My Copy] ACM Comput. Surv., Vol. 31, No. 3. (September 1999), pp. 264-323. by A. K. Jain, M. N. Murty, P. J. Flynn posted by 78 people emailhy erikv thegoose elan urvoy stharward thefillm operon avoregnitiv fer votis pick600 pbk nhoussos qwermish svozil takeha-e eabait mthomure mercutio egh ericyu karbak dgruiz pdlug thsant mapio mhay davidbrooks imouthesmp dfrankow rahul marcius stagediver sterovetta sangeetha chadhogg sdvillal dgront styliani alexhofmann gane5h ianturton bigbossman perceptron allmensch aviad_work julianpan atbrew sugarexpletive KillianKay mkolar sajan dvisoin theodora jcsilva furykerry koles video_retrieval kdl GroupLens Bioinformatics SRL insilicodrug BioinfoCIPF SGU-CIPF MScResearchRessources NDSiTransitRessources NDS106ProjectRessources NDSIntraVehicularResearch ahat Community_SSTZ paulovn AbnerCYH tnhh flaviovdf dragonrez iraklis
	PRODRG, a program for generating molecular topologies and unique molecular descriptors from coordinates of small molecules. [My Copy] J Comput Aided Mol Des, Vol. 10, No. 3. (June 1996), pp. 255-262. by D. M. van Aalten, R. Bywater, J. B. Findlay, M. Hendlich, R. W. Hooft, G. Vriend posted by 4 people dgruiz sangeetha Bioinformatics insilicodrug
	Guided Docking Approaches to Structure-Based Design and Screening [My Copy] Current Topics in Medicinal Chemistry, Vol. 4, No. 7. (March 2004), pp. 687-700. by X. Fradera, J. Mestres posted by 7 people Structural Biology Group TorVergata oteri LamBras dgruiz sangeetha Bioinformatics insilicodrug
	Surflex-Dock 2.1: robust performance from ligand energetic modeling, ring flexibility, and knowledge-based search. [My Copy] Journal of computer-aided molecular design, Vol. 21, No. 5. (27 May 2007), pp. 281-306. by A. N. Jain posted by 7 people vpenelle Structural Biology Group TorVergata oteri BragilMassoud sangeetha Bioinformatics insilicodrug
	TrixX: structure-based molecule indexing for large-scale virtual screening in sublinear time. [My Copy] J Comput Aided Mol Des (9 February 2007) by Ingo Schellhammer, Matthias Rarey posted by 5 people BragilMassoud sangeetha peprovy Bioinformatics insilicodrug
	Drug discovery: a historical perspective. [My Copy] Science, Vol. 287, No. 5460. (17 March 2000), pp. 1960-1964. by J. Drews posted by 18 people jbesnard Yanno BragilMassoud nachtalp kuhn Borelli sangeetha joergkurtwegner jdiggans ramensky Bioinformatics Molecular-Modelling Drug-Design Cheminformatics insilicodrug LamBras srp33 yaredo
	Docking small-molecule ligands into active sites. [My Copy] Curr Opin Biotechnol, Vol. 6, No. 6. (December 1995), pp. 652-656. by G. Jones, P. Willett posted by 4 people BragilMassoud sangeetha Bioinformatics insilicodrug
	Progress toward virtual screening for drug side effects. [My Copy] Proteins, Vol. 48, No. 4. (1 September 2002), pp. 664-671. by W. M. Rockey, A. H. Elcock posted by 4 people BragilMassoud sangeetha Bioinformatics insilicodrug
	ConsDock: A new program for the consensus analysis of protein-ligand interactions. [My Copy] Proteins, Vol. 47, No. 4. (1 June 2002), pp. 521-533. by N. Paul, D. Rognan posted by 4 people BragilMassoud sangeetha Bioinformatics insilicodrug
	Ligand-protein inverse docking and its potential use in the computer search of protein targets of a small molecule. [My Copy] Proteins, Vol. 43, No. 2. (1 May 2001), pp. 217-226. by Y. Z. Chen, D. G. Zhi posted by 4 people BragilMassoud sangeetha Bioinformatics insilicodrug
	Surrogate docking: structure-based virtual screening at high throughput speed. [My Copy] J Comput Aided Mol Des (16 November 2005), pp. 1-15. by Sukjoon Yoon, Andrew Smellie, David Hartsough, Anton Filikov posted by 4 people BragilMassoud sangeetha Bioinformatics insilicodrug
	Modeling Water Molecules in Protein-Ligand Docking Using GOLD. [My Copy] J Med Chem, Vol. 48, No. 20. (6 October 2005), pp. 6504-6515. by M. L. Verdonk, G. Chessari, J. C. Cole, et al.M. J. Hartshorn, C. W. Murray, J. W. Nissink, R. D. Taylor, R. Taylor posted by 6 people BragilMassoud sangeetha trmr superpyrin Bioinformatics insilicodrug
	Integration of virtual and high-throughput screening. [My Copy] Nat Rev Drug Discov, Vol. 1, No. 11. (November 2002), pp. 882-894. by J. Bajorath posted by 6 people jerome BragilMassoud sangeetha Bioinformatics insilicodrug sithmein
	Binding MOAD (Mother Of All Databases). [My Copy] Proteins (21 June 2005) by Liegi Hu, Mark L L. Benson, Richard D D. Smith, Michael G G. Lerner, Heather A A. Carlson posted by 16 people BragilMassoud sangeetha shantanu caporaso papatonyhill structural_bioinformatics MathBio Biostatistics Bioinformatics microRNA Computational_Systems_Biology EvolutionaryComputation Computational-Neurobiology biomedical-nlp insilicodrug higueruelo
	Virtual screening using protein-ligand docking: avoiding artificial enrichment. [My Copy] J Chem Inf Comput Sci, Vol. 44, No. 3. (n 2004), pp. 793-806. by M. L. Verdonk, V. Berdini, M. J. Hartshorn, et al.W. T. Mooij, C. W. Murray, R. D. Taylor, P. Watson posted by 6 people BragilMassoud nachtalp sangeetha peprovy Bioinformatics insilicodrug
	Multiple active site corrections for docking and virtual screening. [My Copy] J Med Chem, Vol. 47, No. 1. (1 January 2004), pp. 80-89. by G. P. Vigers, J. P. Rizzi posted by 4 people BragilMassoud sangeetha Bioinformatics insilicodrug
	Protein-based virtual screening of chemical databases. 1. Evaluation of different docking/scoring combinations. [My Copy] J Med Chem, Vol. 43, No. 25. (14 December 2000), pp. 4759-4767. by C. Bissantz, G. Folkers, D. Rognan posted by 4 people BragilMassoud sangeetha Bioinformatics insilicodrug
	Ligand-based structural hypotheses for virtual screening. [My Copy] J Med Chem, Vol. 47, No. 4. (12 February 2004), pp. 947-961. by A. N. Jain posted by 7 people BragilMassoud nachtalp sangeetha schlauchi jarasch Bioinformatics insilicodrug
	The Nuclear Overhauser Effect in Structural and Conformational Analysis, 2nd Edition [My Copy] (10 April 2000) by David Neuhaus, Michael P. Williamson posted by 1 person dgruiz
	Nuclear Overhauser Effect [My Copy] by Joseph H. Noggle, Roger E. Schirmer posted by 1 person dgruiz
	Protein NMR Spectroscopy: Principles and Practice [My Copy] (17 November 2006) by Cavanagh John posted by 1 person dgruiz
	Non-peptidic small-molecule inhibitors of the single-chain hepatitis C virus NS3 protease/NS4A cofactor complex discovered by structure-based NMR screening. [My Copy] J Med Chem, Vol. 47, No. 10. (6 May 2004), pp. 2486-2498. by D. F. Wyss, A. Arasappan, M. M. Senior, et al.Y. S. Wang, B. M. Beyer, F. G. Njoroge, M. A. McCoy posted by 1 person dgruiz
	Biomolecular NMR: a chaperone to drug discovery. [My Copy] Curr Opin Chem Biol, Vol. 10, No. 3. (June 2006), pp. 219-225. by M. Betz, K. Saxena, H. Schwalbe posted by 1 person dgruiz
	Ligand-target interactions: what can we learn from NMR? [My Copy] Annu Rev Biophys Biomol Struct, Vol. 34 (2005), pp. 245-266. by T. Carlomagno posted by 1 person dgruiz
	R: A Language for Data Analysis and Graphics [My Copy] Journal of Computational and Graphical Statistics, Vol. 5, No. 3. (1996), pp. 299-314. by Ross Ihaka, Robert Gentleman posted by 7 people ssgong Inigoleiz eisdur dgruiz olympos incovoma xingxu
	A relational database for sequence-specific protein NMR data [My Copy] Journal of Biomolecular NMR, Vol. 1, No. 3. (1991), pp. 217-236. by Beverly R. Seavey, Elizabeth A. Farr, William M. Westler, John L. Markley posted by 2 people kumar_physics dgruiz
	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 by 8 people ubcg08l jerome Fragment Based Drug Discovery pslee dgruiz bicko massivemayhem jerome_ucsf_slb
	The Scaffold Tree - Visualization of the Scaffold Universe by Hierarchical Scaffold Classification [My Copy] J. Chem. Inf. Model., Vol. 47, No. 1. (22 January 2007), pp. 47-58. by A. Schuffenhauer, P. Ertl, S. Roggo, S. Wetzel, M. A. Koch, H. Waldmann posted by 6 people sschurer jerome mdimmic dgruiz JALumley sithmein
	Efficient molecular docking of NMR structures: application to HIV-1 protease. [My Copy] Protein science : a publication of the Protein Society, Vol. 16, No. 1. (1 January 2007), pp. 43-51. by Sheng-You Y. Huang, Xiaoqin Zou posted by 3 people nickolay dgruiz hmk
	The use of chemical shifts and their anisotropies in biomolecular structure determination. [My Copy] Curr Opin Struct Biol, Vol. 8, No. 5. (October 1998), pp. 624-630. by D. A. Case posted by 1 person dgruiz
	New methods of structure refinement for macromolecular structure determination by NMR. [My Copy] Proc Natl Acad Sci U S A, Vol. 95, No. 11. (26 May 1998), pp. 5891-5898. by G. M. Clore, A. M. Gronenborn posted by 1 person dgruiz
	Simulation of oligopeptide dynamics and folding. The use of NMR chemical shifts to analyse the MD trajectories. [My Copy] J Pept Sci, Vol. 12, No. 1. (January 2006), pp. 33-42. by B. Busetta, P. Picard, G. Précigoux posted by 1 person dgruiz
	Cooperative hydrogen bonding effects are key determinants of backbone amide proton chemical shifts in proteins. [My Copy] J Am Chem Soc, Vol. 128, No. 30. (2 August 2006), pp. 9863-9872. by L. L. Parker, A. R. Houk, J. H. Jensen posted by 2 people jjurban dgruiz
	Chemical shifts in proteins come of age [My Copy] (1995), pp. 325-443. by L. Szilagyi posted by 1 person dgruiz
	Pose scoring by NMR. [My Copy] J Am Chem Soc, Vol. 126, No. 37. (22 September 2004), pp. 11430-11431. by B. Wang, K. Raha, K. M. Merz posted by 1 person dgruiz
	Validation of the binding site structure of the cellular retinol-binding protein (CRBP) by ligand NMR chemical shift perturbations. [My Copy] J Am Chem Soc, Vol. 127, No. 15. (20 April 2005), pp. 5310-5311. by B. Wang, K. M. Merz posted by 1 person dgruiz
	From structure to chemical shift and vice-versa [My Copy] Progress in Nuclear Magnetic Resonance Spectroscopy, Vol. 47, No. 1-2. (31 October 2005), pp. 27-39. by Christopher A. Hunter, Martin J. Packer, Cristiano Zonta posted by 2 people yxue dgruiz
	Protein-ligand NOE matching: a high-throughput method for binding pose evaluation that does not require protein NMR resonance assignments. [My Copy] J Am Chem Soc, Vol. 128, No. 22. (7 June 2006), pp. 7252-7263. by K. L. Constantine, M. E. Davis, W. J. Metzler, L. Mueller, B. L. Claus posted by 1 person dgruiz
	Monitoring the Ligand Binding Mode by Proton NMR Chemical Shift Differences [My Copy] ChemMedChem, Vol. 1, No. 11. (2006), pp. 1197-1199. by Srisunder Subramaniam, Stephen l, Allen d posted by 1 person dgruiz
	Screening of protein kinases by ATP-STD NMR spectroscopy. [My Copy] J Am Chem Soc, Vol. 127, No. 22. (8 June 2005), pp. 7978-7979. by M. A. McCoy, M. M. Senior, D. F. Wyss posted by 1 person dgruiz
	Revisiting the Voronoi description of protein-protein interfaces. [My Copy] Protein Sci, Vol. 15, No. 9. (September 2006), pp. 2082-2092. by F. Cazals, F. Proust, R. P. Bahadur, J. Janin posted by 4 people dgruiz bicko kdesmond higueruelo
	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 by 8 people ubcg08l mkrishna dgruiz apaydin caporaso cjeans viktor21614 biomedical-nlp
	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 by 4 people ubcg08l Fragment Based Drug Discovery pslee dgruiz