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	Combining docking and molecular dynamic simulations in drug design. [My Copy] Med Res Rev (6 June 2006) by Hernán Alonso, Andrey A A. Bliznyuk, Jill E E. Gready posted by 11 people karinaecomp flbarroso hryk Structural Biology Group TorVergata oteri A_Coletta_Thesis aqeel yongzhao kazemi TSRI_MGL LamBras
	Ensemble docking of multiple protein structures: Considering protein structural variations in molecular docking [My Copy] Proteins: Structure, Function, and Bioinformatics, Vol. 66, No. 2. (9 November 2007), pp. 399-421. by Sheng-You Huang, Xiaoqin Zou posted by 11 people nickolay Structural Biology Group TorVergata oteri AliceWang BragilMassoud bicko yongzhao kazemi hmk TSRI_MGL LamBras
	Hierarchical and multi-resolution representation of protein flexibility. [My Copy] Bioinformatics (18 September 2006) by Yong Zhao, Daniel Stoffler, Michel Sanner posted by 6 people BragilMassoud dgruiz yongzhao kazemi TSRI_MGL LamBras
	Can Conformational Change Be Described by Only a Few Normal Modes? [My Copy] Biophys. J., Vol. 90, No. 5. (1 March 2006), pp. 1583-1593. by Paula Petrone, Vijay S. Pande posted by 20 people ahmetbakan csrocha BragilMassoud barry dimka aqeel shuns yongzhao xdeupi choonpeng joergkurtwegner daevans structural_bioinformatics Bioinformatics TSRI_MGL Molecular-Modelling Drug-Design Cheminformatics LabCompMed LamBras
	Novel Procedure for Modeling Ligand/Receptor Induced Fit Effects [My Copy] Journal of Medicinal Chemistry, Vol. 49, No. 2. (1 January 2006), pp. 534-553. by Woody Sherman, Tyler Day, Matthew P. Jacobson, Richard A. Friesner, Ramy Farid posted by 9 people klexa sschurer cen4ik LamBras BragilMassoud yongzhao daevans kazemi TSRI_MGL
	Representing receptor flexibility in ligand docking through relevant normal modes. [My Copy] J Am Chem Soc, Vol. 127, No. 26. (6 July 2005), pp. 9632-9640. by C. N. Cavasotto, J. A. Kovacs, R. A. Abagyan posted by 10 people BragilMassoud apaydin barry aqeel yongzhao kazemi structural_bioinformatics Bioinformatics TSRI_MGL LamBras
	Docking and scoring in virtual screening for drug discovery: methods and applications. [My Copy] Nat Rev Drug Discov, Vol. 3, No. 11. (November 2004), pp. 935-949. by D. B. Kitchen, H. Decornez, J. R. Furr, J. Bajorath posted by 18 people LamBras robert85 BragilMassoud dgruiz beapen anita yongzhao marcius sangeetha Bioinformatics structure-bii TSRI_MGL Atopic_and_Seborrhoeic_Dermatitis Skin_Deep insilicodrug Applied_Bimatics BioinfoCIPF SGU-CIPF
	Side-chain flexibility in protein-ligand binding: the minimal rotation hypothesis. [My Copy] Protein science : a publication of the Protein Society, Vol. 14, No. 4. (April 2005), pp. 1104-1114. by M. I. Zavodszky, L. A. Kuhn posted by 12 people fl ramensky BragilMassoud dgruiz yongzhao nknii blackbart kazemi rsantana TCR_Signaling TSRI_MGL LamBras
	Protein flexibility in ligand docking and virtual screening to protein kinases. [My Copy] J Mol Biol, Vol. 337, No. 1. (12 March 2004), pp. 209-225. by C. N. Cavasotto, R. A. Abagyan posted by 13 people flbarroso oteri BragilMassoud dgruiz yongzhao sangeetha anwazo daevans kazemi Bioinformatics TSRI_MGL insilicodrug LamBras
	Protein-ligand docking: Current status and future challenges. [My Copy] Proteins (21 July 2006) by Sérgio Filipe F. Sousa, Pedro Alexandrino A. Fernandes, Maria João J. Ramos posted by 13 people flbarroso ramensky BragilMassoud yongzhao peprovy kazemi sergio_fms carlescorbi TSRI_MGL robert boris_aguilar qaiser_fatmi Chang group
	Comparing protein-ligand docking programs is difficult. [My Copy] Proteins (3 June 2005) by Jason C C. Cole, Christopher W W. Murray, J Willem M W. Nissink, Richard D D. Taylor, Robin Taylor posted by 12 people flbarroso BragilMassoud dgruiz thaliana yongzhao sangeetha kzfm peprovy carlescorbi Bioinformatics TSRI_MGL insilicodrug
	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
	Clustering Molecular Dynamics Trajectories: 1. Characterizing the Performance of Different Clustering Algorithms [My Copy] Journal of Chemical Theory and Computation, Vol. 3, No. 6. (1 November 2007), pp. 2312-2334. by Jianyin Shao, Stephen W. Tanner, Nephi Thompson, Thomas E. Cheatham posted by 14 people karinaecomp anuragsethi Diego_Prada scampos Structural Biology Group TorVergata oteri barry daevans sobolevnrm structural_bioinformatics baker-group LamBras allmensch GermanErlenkamp
	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
	Trends in Virtual Combinatorial Library Design [My Copy] pp. 2095-2101. by G. Schneider posted by 3 people LamBras yongzhao TSRI_MGL
	Protein flexibility and drug design: how to hit a moving target [My Copy] Current Opinion in Chemical Biology, Vol. 6, No. 4. (1 August 2002), pp. 447-452. by Heather A. Carlson posted by 3 people yongzhao TSRI_MGL LamBras
	A method for including protein flexibility in protein-ligand docking: improving tools for database mining and virtual screening. [My Copy] J Mol Graph Model, Vol. 18, No. 3. (June 2000) by H. B. Broughton posted by 4 people yongzhao kazemi TSRI_MGL LamBras
	Side-chain flexibility in proteins upon ligand binding [My Copy] Proteins: Structure, Function, and Genetics, Vol. 39, No. 3. (2000), pp. 261-268. by Rafael Najmanovich, Josef Kuttner, Vladimir Sobolev, Marvin Edelman posted by 5 people fl yongzhao kazemi TSRI_MGL LamBras
	Rotamer libraries in the 21st century. [My Copy] Current opinion in structural biology, Vol. 12, No. 4. (August 2002), pp. 431-440. by Roland L. Dunbrack posted by 11 people bmduggan yongzhao dgront blackbart kazemi rsantana medic0747 TSRI_MGL LamBras mijam jwm
	Side-chain flexibility in proteins upon ligand binding. [My Copy] Proteins, Vol. 39, No. 3. (15 May 2000), pp. 261-268. by R. Najmanovich, J. Kuttner, V. Sobolev, M. Edelman posted by 7 people dgruiz radestock lna yongzhao blackbart TSRI_MGL LamBras
	Docking small ligands in flexible binding sites [My Copy] Journal of Computational Chemistry, Vol. 19, No. 1. (1998), pp. 21-37. by Joannis Apostolakis, Andreas Plückthun, Amedeo Caflisch posted by 4 people karinaecomp klexa BragilMassoud schlauchi
	Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation. [My Copy] J Mol Biol, Vol. 245, No. 1. (6 January 1995), pp. 43-53. by G. Jones, P. Willett, R. C. Glen posted by 3 people karinaecomp GermanErlenkamp BragilMassoud
	Shapelets: Possibilities and limitations of shape-based virtual screening. [My Copy] J Comput Chem (21 May 2007) by Ewgenij Proschak, Matthias Rupp, Swetlana Derksen, Gisbert Schneider posted by 2 people LamBras peprovy
	Protein flexibility predictions using graph theory [My Copy] Proteins: Structure, Function, and Genetics, Vol. 44, No. 2. (29 May 2001), pp. 150-165. by Donald J. Jacobs, A. J. Rader, Leslie A. Kuhn, M. F. Thorpe posted by 9 people Scis0000002 fl ana aqeel peprovy smenor structural_bioinformatics Bioinformatics LamBras
	How to do an evaluation: pitfalls and traps. [My Copy] J Comput Aided Mol Des (23 January 2008) by Paul C. Hawkins, Gregory L. Warren, A G. Skillman, Anthony Nicholls posted by 4 people massivemayhem BragilMassoud LamBras thanatos
	Comparison of Topological, Shape, and Docking Methods in Virtual Screening. [My Copy] J Chem Inf Model (26 June 2007) by Georgia B. McGaughey, Robert P. Sheridan, Christopher I. Bayly, et al.J C. Culberson, Constantine Kreatsoulas, Stacey Lindsley, Vladimir Maiorov, Jean-Francois F. Truchon, Wendy D. Cornell posted by 8 people LamBras BragilMassoud daevans steff83 Computer Aided Drug Design middledomain ucbcjbm thanatos
	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 by 8 people klexa LamBras BragilMassoud nachtalp apostola schlauchi daevans thanatos
	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
	High-throughput drug discovery: what can we expect from HTS? [My Copy] Drug Discov Today, Vol. 10, No. 1. (1 January 2005), pp. 17-22. by P. Gribbon, A. Sewing posted by 2 people LamBras BragilMassoud
	Electrostatics calculations: latest methodological advances. [My Copy] Current opinion in structural biology, Vol. 16, No. 2. (13 April 2006), pp. 142-151. by Patrice Koehl posted by 8 people oteri r2s2 flbarroso LamBras BragilMassoud qwermish RamuAnandakrishnan jteyra
	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
	Data mining and machine learning techniques for the identification of mutagenicity inducing substructures and structure activity relationships of noncongeneric compounds. [My Copy] J Chem Inf Comput Sci, Vol. 44, No. 4. (g 2004), pp. 1402-1411. by C. Helma, T. Cramer, S. Kramer, L. De Raedt posted by 3 people jxl BragilMassoud LamBras
	Validation and use of the MM-PBSA approach for drug discovery. [My Copy] J Med Chem, Vol. 48, No. 12. (16 June 2005), pp. 4040-4048. by B. Kuhn, P. Gerber, T. Schulz-Gasch, M. Stahl posted by 6 people BragilMassoud apostola mleis gcaltabiano LabCompMed LamBras
	Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening. [My Copy] J Med Chem, Vol. 47, No. 7. (25 March 2004), pp. 1750-1759. by T. A. Halgren, R. B. Murphy, R. A. Friesner, et al.H. S. Beard, L. L. Frye, W. T. Pollard, J. L. Banks posted by 5 people snichols15 flbarroso BragilMassoud schlauchi LamBras
	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
	Navigating chemical space for biology and medicine [My Copy] Nature, Vol. 432, No. 7019. (15 December 2004), pp. 855-861. by Christopher Lipinski, Andrew Hopkins posted by 17 people TimRooney nicklynch sameersoi NaCTeM Effie LamBras BragilMassoud kuhn jxl marcius caporaso blackbart EC biomedical-nlp BioinfoCIPF SGU-CIPF jerome_ucsf_slb
	Structure-based development of target-specific compound libraries. [My Copy] Drug Discov Today, Vol. 11, No. 5-6. (March 2006), pp. 261-266. by A. J. Orry, R. A. Abagyan, C. N. Cavasotto posted by 3 people yongzhao peprovy TSRI_MGL
	Automated docking to multiple target structures: Incorporation of protein mobility and structural water heterogeneity in AutoDock [My Copy] Proteins: Structure, Function, and Genetics, Vol. 46, No. 1. (15 November 2001), pp. 34-40. by Fredrik österberg, Garrett M. Morris, Michel F. Sanner, Arthur J. Olson, David S. Goodsell posted by 5 people Structural Biology Group TorVergata oteri yongzhao peprovy TSRI_MGL
	Gradient tabu search. [My Copy] J Comput Chem, Vol. 28, No. 2. (30 January 2007), pp. 601-611. by S. Stepanenko, B. Engels posted by 3 people BragilMassoud yongzhao TSRI_MGL
	Development and validation of a modular, extensible docking program: DOCK 5. [My Copy] J Comput Aided Mol Des (6 December 2006) by Demetri T. Moustakas, P T. Lang, Scott Pegg, et al.Eric Pettersen, Irwin D. Kuntz, Natasja Brooijmans, Robert C. Rizzo posted by 4 people BragilMassoud yongzhao schlauchi TSRI_MGL
	Progressive Docking: A Hybrid QSAR/Docking Approach for Accelerating In Silico High Throughput Screening. [My Copy] J Med Chem, Vol. 49, No. 25. (14 December 2006), pp. 7466-7478. by Artem Cherkasov, Fuqiang Ban, Yvonne Li, Magid Fallahi, Geoffrey L. Hammond posted by 3 people BragilMassoud yongzhao TSRI_MGL
	How Different are Structurally Flexible and Rigid Binding Sites? Sequence and Structural Features Discriminating Proteins that Do and Do not Undergo Conformational Change upon Ligand Binding. [My Copy] J Mol Biol (29 September 2006) by Kannan Gunasekaran, Ruth Nussinov posted by 12 people aqeel reyez BragilMassoud dgruiz radestock lna yongzhao choonpeng TSRI_MGL weisblum higueruelo nickolay
	Benchmarking Sets for Molecular Docking [My Copy] Journal of Medicinal Chemistry, Vol. 49, No. 23. (1 November 2006), pp. 6789-6801. by Niu Huang, Brian K. Shoichet, John J. Irwin posted by 6 people GermanErlenkamp ihaque BragilMassoud yongzhao daevans TSRI_MGL
	Critical assessment of the automated AutoDock as a new docking tool for virtual screening. [My Copy] Proteins (20 September 2006) by Hwangseo Park, Jinuk Lee, Sangyoub Lee posted by 5 people BragilMassoud dgruiz yongzhao insilico TSRI_MGL
	ROSETTALIGAND: Protein-small molecule docking with full side-chain flexibility [My Copy] Proteins: Structure, Function, and Bioinformatics, Vol. 65, No. 3. (13 September 2006), pp. 538-548. by Jens Meiler, David Baker posted by 6 people mijam BragilMassoud kuhn jwm yongzhao TSRI_MGL
	Structure-based virtual screening of chemical libraries for drug discovery. [My Copy] Curr Opin Chem Biol, Vol. 10, No. 3. (June 2006), pp. 194-202. by S. Ghosh, A. Nie, J. An, Z. Huang posted by 4 people oteri BragilMassoud yongzhao TSRI_MGL
	An extensive test of 14 scoring functions using the PDBbind refined set of 800 protein-ligand complexes. [My Copy] J Chem Inf Comput Sci, Vol. 44, No. 6. (c 2004), pp. 2114-2125. by R. Wang, Y. Lu, X. Fang, S. Wang posted by 3 people BragilMassoud yongzhao TSRI_MGL
	MolDock: A New Technique for High-Accuracy Molecular Docking. [My Copy] J Med Chem, Vol. 49, No. 11. (1 June 2006), pp. 3315-3321. by R. Thomsen, M. H. Christensen posted by 5 people rsantana oteri BragilMassoud yongzhao TSRI_MGL
	Effective handling of induced-fit motion in flexible docking. [My Copy] Proteins (10 March 2006) by Miho Yamada Y. Mizutani, Yoshihiro Takamatsu, Tazuko Ichinose, Kensuke Nakamura, Akiko Itai posted by 4 people BragilMassoud yongzhao kazemi TSRI_MGL
	Can we rationally design promiscuous drugs? [My Copy] Current Opinion in Structural Biology, Vol. 16, No. 1. (24 February 2006), pp. 127-136. by A. Hopkins, J. Mason, J. Overington posted by 11 people pablocarb pauldobson ubcg08l BragilMassoud apaydin kuhn bicko yongzhao TSRI_MGL ramensky aheilbut
	A new test set for validating predictions of protein-ligand interaction. [My Copy] Proteins, Vol. 49, No. 4. (1 December 2002), pp. 457-471. by J. W. Nissink, C. Murray, M. Hartshorn, M. L. Verdonk, J. C. Cole, R. Taylor posted by 6 people flbarroso BragilMassoud yongzhao blackbart ramensky TSRI_MGL
	Further development and validation of empirical scoring functions for structure-based binding affinity prediction. [My Copy] J Comput Aided Mol Des, Vol. 16, No. 1. (January 2002), pp. 11-26. by R. Wang, L. Lai, S. Wang posted by 3 people BragilMassoud yongzhao TSRI_MGL
	Comparison of automated docking programs as virtual screening tools. [My Copy] J Med Chem, Vol. 48, No. 4. (24 February 2005), pp. 962-976. by M. D. Cummings, R. L. DesJarlais, A. C. Gibbs, V. Mohan, E. P. Jaeger posted by 7 people BragilMassoud yongzhao sangeetha kazemi Bioinformatics TSRI_MGL insilicodrug
	Molecular recognition and docking algorithms. [My Copy] Annu Rev Biophys Biomol Struct, Vol. 32 (2003), pp. 335-373. by N. Brooijmans, I. D. Kuntz posted by 11 people flbarroso BragilMassoud yongzhao ttjoseph sangeetha blackbart kazemi massivemayhem Bioinformatics TSRI_MGL insilicodrug
	Lessons in molecular recognition: the effects of ligand and protein flexibility on molecular docking accuracy. [My Copy] J Med Chem, Vol. 47, No. 1. (1 January 2004), pp. 45-55. by J. A. Erickson, M. Jalaie, D. H. Robertson, R. A. Lewis, M. Vieth posted by 10 people oteri BragilMassoud apaydin yongzhao sangeetha daevans kazemi Bioinformatics TSRI_MGL insilicodrug
	Receptor flexibility in de novo ligand design and docking. [My Copy] J Med Chem, Vol. 48, No. 21. (20 October 2005), pp. 6585-6596. by I. L. Alberts, N. P. Todorov, P. M. Dean posted by 6 people BragilMassoud dgruiz apaydin yongzhao kazemi TSRI_MGL
	Analysis of domain motions by approximate normal mode calculations [My Copy] Proteins: Structure, Function, and Genetics, Vol. 33, No. 3. (9 March 1999), pp. 417-429. by Konrad Hinsen posted by 9 people abovell BragilMassoud barry shadowman aqeel yongzhao structural_bioinformatics Bioinformatics TSRI_MGL
	DrugScore(CSD)-Knowledge-Based Scoring Function Derived from Small Molecule Crystal Data with Superior Recognition Rate of Near-Native Ligand Poses and Better Affinity Prediction. [My Copy] J Med Chem, Vol. 48, No. 20. (6 October 2005), pp. 6296-6303. by Hans F. Velec, Holger Gohlke, Gerhard Klebe posted by 6 people BragilMassoud apostola yongzhao insilico ucbcjbm TSRI_MGL
	Improving binding mode predictions by docking into protein-specifically adapted potential fields. [My Copy] J Med Chem, Vol. 48, No. 17. (25 August 2005), pp. 5466-5479. by S. Radestock, M. Böhm, H. Gohlke posted by 5 people BragilMassoud yongzhao kazemi naitsabes TSRI_MGL
	Building-block approach for determining low-frequency normal modes of macromolecules. [My Copy] Proteins, Vol. 41, No. 1. (1 October 2000), pp. 1-7. by F. Tama, F. X. Gadea, O. Marques, Y. H. Sanejouand posted by 5 people BragilMassoud apaydin aqeel yongzhao TSRI_MGL
	Unveiling the full potential of flexible receptor docking using multiple crystallographic structures. [My Copy] J Med Chem, Vol. 48, No. 13. (30 June 2005), pp. 4432-4443. by X. Barril, S. D. Morley posted by 7 people BragilMassoud apaydin barry yongzhao structural_bioinformatics Bioinformatics TSRI_MGL
	Decoys for docking. [My Copy] J Med Chem, Vol. 48, No. 11. (2 June 2005), pp. 3714-3728. by A. P. Graves, R. Brenk, B. K. Shoichet posted by 13 people csrocha oteri simranjeet BragilMassoud dgruiz yongzhao sangeetha insilico blackbart Bioinformatics TSRI_MGL insilicodrug Computer Aided Drug Design
	A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance. [My Copy] Proteins, Vol. 56, No. 2. (1 August 2004), pp. 235-249. by E. Perola, W. P. Walters, P. S. Charifson posted by 9 people oteri ramensky BragilMassoud yongzhao marcius schlauchi TSRI_MGL BioinfoCIPF SGU-CIPF
	Surflex: fully automatic flexible molecular docking using a molecular similarity-based search engine. [My Copy] J Med Chem, Vol. 46, No. 4. (13 February 2003), pp. 499-511. by A. N. Jain posted by 6 people oteri BragilMassoud nachtalp yongzhao schlauchi TSRI_MGL
	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
	Optimizing Fragment and Scaffold Docking by Use of Molecular Interaction Fingerprints [My Copy] Journal of Chemical Information and Modeling, Vol. 47, No. 1. (1 January 2007), pp. 195-207. by Gilles Marcou, Didier Rognan posted by 9 people RebeccaHamer klexa richardbickerton nanonan BragilMassoud peprovy schlauchi massivemayhem sithmein
	Ultrafast de novo docking combining pharmacophores and combinatorics. [My Copy] J Comput Aided Mol Des (30 January 2007) by Marcus Gastreich, Markus Lilienthal, Hans Briem, Holger Claussen posted by 2 people BragilMassoud peprovy
	PMF Scoring Revisited [My Copy] Journal of Medicinal Chemistry, Vol. 49, No. 20. (1 October 2006), pp. 5895-5902. by Ingo Muegge posted by 4 people nickolay ucbcjbm BragilMassoud peprovy
	Molecular docking and high-throughput screening for novel inhibitors of protein tyrosine phosphatase-1B. [My Copy] J Med Chem, Vol. 45, No. 11. (23 May 2002), pp. 2213-2221. by T. N. Doman, S. L. McGovern, B. J. Witherbee, et al.T. P. Kasten, R. Kurumbail, W. C. Stallings, D. T. Connolly, B. K. Shoichet posted by 2 people BragilMassoud peprovy
	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 by 4 people BragilMassoud nachtalp peprovy schlauchi
	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
	Data Mining: An Overview from Database Perspective [My Copy] IEEE Transactions on Knowledge and Data Engineering, Vol. 8 (1996), pp. 866-883. by Ming-Syan Chen, Jiawei Hun, Philip S. Yu, Ibm, Watson R. Ctr posted by 2 people karinaecomp eddymier
	Biopython: freely available Python tools for computational molecular biology and bioinformatics [My Copy] Bioinformatics, Vol. 25, No. 11. (1 June 2009), pp. 1422-1423. by Peter J. A. Cock, Tiago Antao, Jeffrey T. Chang, et al.Brad A. Chapman, Cymon J. Cox, Andrew Dalke, Iddo Friedberg, Thomas Hamelryck, Frank Kauff, Bartek Wilczynski, Michiel J. L. de Hoon posted by 48 people eesruiz Geknitics pekrau Systems_Biology Computational_Systems_Biology Sergey_gerbek hwright jfr karinaecomp applebyb klexa rdiaz FabienneGranier thegoose Structural Biology Group TorVergata oteri cmzmasek jwm guhjy Journal picks AlexBateman daforerog ltitodem Thaverkamp baker-group sobolevnrm psique Bioinformatics dswan neils dullhunk bertelsen Vincent_Rouilly gwallau brianb jorisslob svenrahmann jmeppley VGreiff sjcockell druvus Software-Architecture OER_Open_Educational_Resources Method_Engineering_Services jago kshameer operon svozil
	Computer Simulation of Molecular Dynamics: Methodology, Applications, and Perspectives in Chemistry [My Copy] Angewandte Chemie International Edition in English, Vol. 29, No. 9. (1990), pp. 992-1023. by Wilfred F. van Gunsteren, Herman J. C. Berendsen posted by 3 people flbarroso karinaecomp dfgreen
	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
	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 by 7 people ubcg08l karinaecomp beapen Atopic_and_Seborrhoeic_Dermatitis Skin_Deep Applied_Bimatics jerome_ucsf_slb
	A combinatorial approach to protein docking with flexible side chains. [My Copy] J Comput Biol, Vol. 9, No. 4. (2002), pp. 597-612. by E. Althaus, O. Kohlbacher, H. P. Lenhof, P. Müller posted by 3 people karinaecomp dfgreen bluvsh1
	Introduction to Data Mining [My Copy] (12 May 2005) by Pang-Ning Tan, Michael Steinbach, Vipin Kumar posted by 14 people karinaecomp almadana negola riivo gstiglic pprett ansobol ChaTo archroad AbnerCYH imrchen CSBBGraphTheory cgarboni BelliOS
	Exploring the conformational space of protein side chains using dead-end elimination and the A* algorithm. [My Copy] Proteins, Vol. 33, No. 2. (1 November 1998), pp. 227-239. by A. R. Leach, A. P. Lemon posted by 3 people karinaecomp dfgreen karbak
	Data Mining: Practical Machine Learning Tools and Techniques, Second Edition (Morgan Kaufmann Series in Data Management Systems) [My Copy] (22 June 2005) by Ian H. Witten, Eibe Frank posted by 55 people jo-hannes anib singhsh installe tomjad malibu pinventado alexjfalcao fiacobelli liamtoh333 tijszwinkels ihaque sugarexpletive karinaecomp gstiglic haiyeong imrchen baaic mlkd RafaUsyd tmancill druvus dullhunk GJNauta sb-3000 sammydre balicea sdvillal caporaso AbnerCYH brunomelo dejang mdifranc BastianSpanneberg velasco azazello ezralanglois pprett gmonce WAND AI biomedical-nlp RiSE CSBBGraphTheory fernandohbc scorreia_pro csacca jdu bobychan napvasconcelos soramame_0518 abellogin quianominorleo eegilbert akastrin
	Accommodating protein flexibility in computational drug design. [My Copy] Mol Pharmacol, Vol. 57, No. 2. (February 2000), pp. 213-218. by H. A. Carlson, J. A. McCammon posted by 5 people karinaecomp apaydin lna aqeel blackbart
	WASA: A Workflow-Based Architecture to Support Scientific Database Applications (Extended Abstract) [My Copy] In Database and Expert Systems Applications (1995), pp. 574-583. by Claudia B. Medeiros, Gottfried Vossen, Mathias Weske posted by 3 people karinaecomp annagold carueda
	Virtual screening with solvation and ligand-induced complementarity [My Copy] Perspectives in Drug Discovery and Design, Vol. 20, No. 1. (2000), pp. 171-190. by V. Schnecke, L. A. Kuhn posted by 1 person karinaecomp
	Predicting plasma protein binding of drugs: a new approach [My Copy] Biochemical Pharmacology, Vol. 64, No. 9. (01 November 2002), pp. 1355-1374. by N. Kratochwil, W. Huber, F. Muller, M. Kansy, P. Gerber posted by 1 person LamBras
	Experimental and computational screening models for the prediction of intestinal drug absorption. [My Copy] Journal of medicinal chemistry, Vol. 44, No. 12. (7 June 2001), pp. 1927-1937. by P. Stenberg, U. Norinder, K. Luthman, P. Artursson posted by 1 person LamBras
	Correlating Partitioning and Caco-2 Cell Permeability of Structurally Diverse Small Molecular Weight Compounds [My Copy] Pharmaceutical Research (September 1998), pp. 1490-1494. by M. Yazdanian, S. L. Glynn, J. L. Wright, A. Hawi posted by 1 person LamBras
	In silico prediction of drug-binding strengths to human serum albumin. [My Copy] Medicinal research reviews, Vol. 23, No. 3. (May 2003), pp. 275-301. by G. Colmenarejo posted by 1 person LamBras
	Dynamics of folded proteins. [My Copy] Nature, Vol. 267, No. 5612. (16 June 1977), pp. 585-590. by J. A. McCammon, B. R. Gelin, M. Karplus posted by 2 people LamBras dfgreen
	Cheminformatic models to predict binding affinities to human serum albumin. [My Copy] Journal of medicinal chemistry, Vol. 44, No. 25. (6 December 2001), pp. 4370-4378. by G. Colmenarejo, A. Alvarez-Pedraglio, J. L. Lavandera posted by 1 person LamBras
	A Novel Series of 2-Carboxytetrahydroquinolines Provides New Insights into the Eastern Region of Glycine Site NMDA Antagonists [My Copy] Archiv der Pharmazie, Vol. 333, No. 8. (2000), pp. 267-274. by Gerd Dannhardt, Markus, Beate K. Kohl, C. G. Parsons posted by 1 person LamBras
	6,7,8,9-tetrahydro-3-hydroxy-1H-1-benzazepine-2,5-diones via a diels-alder reaction:antagonists with a non-planar hydrophobic region for NMDA receptor glycine sites [My Copy] Bioorganic & Medicinal Chemistry Letters, Vol. 5, No. 22. (16 November 1995), pp. 2747-2748. by A. Guzikowski posted by 1 person LamBras
	Novel pyrrolinones as -methyl--aspartate receptor antagonists [My Copy] European Journal of Medicinal Chemistry, Vol. 40, No. 4. (April 2005), pp. 391-400. by H. Poschenrieder, H. Stachel, G. Hofner, P. Mayer posted by 1 person LamBras
	Solvent content of protein crystals. [My Copy] Journal of molecular biology, Vol. 33, No. 2. (28 April 1968), pp. 491-497. by B. W. Matthews posted by 1 person LamBras
	New assay technologies for high-throughput screening [My Copy] Current Opinion in Chemical Biology, Vol. 2, No. 3. (June 1998), pp. 397-403. by L. Silverman posted by 1 person LamBras
	Current trends in lead discovery: Are we looking for the appropriate properties? [My Copy] Molecular Diversity, Vol. 5, No. 4. (1 December 2000), pp. 199-208. by Tudor I. Oprea posted by 1 person LamBras
	A novel series of 2-carboxytetrahydroquinolines provides new insights into the eastern region of glycine site NMDA antagonists. [My Copy] Archiv der Pharmazie, Vol. 333, No. 8. (August 2000), pp. 267-274. by G. Dannhardt, M. von Gruchalla, B. K. Kohl, C. G. Parsons posted by 1 person LamBras
	Library design and virtual screening using multiple 4-point pharmacophore fingerprints. [My Copy] Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing (2000), pp. 576-587. by J. S. Mason, D. L. Cheney posted by 1 person LamBras
	Voyages to the (un)known: adaptive design of bioactive compounds [My Copy] Trends in Biotechnology (10 November 2008) by G. Schneider, M. Hartenfeller, M. Reutlinger, Y. Tanrikulu, E. Proschak, P. Schneider posted by 1 person LamBras
	From virtuality to reality - Virtual screening in lead discovery and lead optimization: a medicinal chemistry perspective. [My Copy] Current opinion in drug discovery & development, Vol. 11, No. 4. (July 2008), pp. 559-568. by U. Rester posted by 2 people tbinbal LamBras
	5-aminomethylquinoxaline-2,3-diones. Part II: N-aryl derivatives as novel NMDA/glycine and AMPA antagonists [My Copy] Bioorganic & Medicinal Chemistry Letters, Vol. 8, No. 1. (06 January 1998), pp. 71-74. by Y. Auberson posted by 1 person LamBras