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	Current methods for site-directed structure generation [My Copy] Journal of Computer-Aided Molecular Design, Vol. 8, No. 4. (1994), pp. 467-475. by Richard A. Lewis, Andrew R. Leach posted to automated growth ligand by peprovy on 2007-10-11 15:17:49 as
	A validation study on the practical use of automated de novo design [My Copy] Journal of Computer-Aided Molecular Design, Vol. 16, No. 7. (1 July 2002), pp. 459-478. by Martin Stahl, Nikolay P. Todorov, Tim James, Harald Mauser, Hans-Joachim Boehm, Philip M. Dean posted to automated de design generation ligand novo skelgen by peprovy on 2007-10-11 15:12:52 as
	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 to fingerprint by peprovy on 2007-10-09 13:56:35 as along with 8 people RebeccaHamer klexa richardbickerton nanonan BragilMassoud schlauchi massivemayhem sithmein
	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 to consensus roc screening by peprovy on 2007-08-03 10:49:58 as along with 1 person LamBras
	Knowledge-based design of target-focused libraries using protein-ligand interaction constraints. [My Copy] J Med Chem, Vol. 49, No. 2. (26 January 2006), pp. 490-500. by Z. Deng, C. Chuaqui, J. Singh posted to design fingerprint library by peprovy on 2007-07-17 10:20:57 as along with 1 person shuns
	Lennard-Jones Potential and Dummy Atom Settings to Overcome the AUTODOCK Limitation in Treating Flexible Ring Systems [My Copy] J. Chem. Inf. Model. (22 June 2007) by S. Forli, M. Botta posted to autodock docking by peprovy on 2007-06-28 10:35:23 as
	Library Fingerprints: A Novel Approach to the Screening of Virtual Libraries [My Copy] J. Chem. Inf. Model. (27 June 2007) by A. E. Klon, D. J. Diller posted to docking fingerprints library screening by peprovy on 2007-06-28 10:35:00 as
	How Does Consensus Scoring Work for Virtual Library Screening? An Idealized Computer Experiment [My Copy] J. Chem. Inf. Model., Vol. 41, No. 5. (24 September 2001), pp. 1422-1426. by R. Wang, S. Wang posted to consensus docking scoring by peprovy on 2007-06-11 13:33:27 as
	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 to docking ptp1b screening by peprovy on 2007-06-11 13:32:44 as along with 1 person BragilMassoud
	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 to roc by peprovy on 2007-06-11 13:30:53 as along with 3 people BragilMassoud nachtalp 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 to docking enrichment gold by peprovy on 2007-06-05 15:30:44 as along with 3 people and 2 groups BragilMassoud nachtalp sangeetha Bioinformatics insilicodrug
	Interaction Profiles of Protein Kinase-Inhibitor Complexes and Their Application to Virtual Screening [My Copy] J. Med. Chem., Vol. 48, No. 1. (13 January 2005), pp. 121-133. by C. Chuaqui, Z. Deng, J. Singh posted to fingerprint profiles by peprovy on 2007-06-01 11:19:46 as
	Massive docking of flexible ligands using environmental niches in parallelized genetic algorithms [My Copy] Journal of Computational Chemistry, Vol. 22, No. 16. (2001), pp. 1971-1982. by Michael Thormann, Miquel Pons posted to algorithm docking genetic by peprovy on 2007-05-22 09:40:52 as along with 1 person and 1 group rsood MuraLab
	Structure-based discovery of new small molecule inhibitors of low molecular weight protein tyrosine phosphatase [My Copy] European Journal of Medicinal Chemistry, Vol. In Press, Corrected Proof by David Vidal, Jascha Blobel, Yolanda Perez, Michael Thormann, Miquel Pons posted to ga of phosphatase tyrosine validation by peprovy on 2007-05-21 12:17:56 as
	A Novel Search Engine for Virtual Screening of Very Large Databases [My Copy] J. Chem. Inf. Model., Vol. 46, No. 2. (27 March 2006), pp. 836-843. by D. Vidal, M. Thormann, M. Pons posted to algorithm autodock evolutionary by peprovy on 2007-05-15 12:08:30 as
	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 to chemistry combinatorial docking flexx pharmacophore screening virtual by peprovy on 2007-04-23 11:48:12 as along with 1 person BragilMassoud
	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 to de design flexx graph matching novo by peprovy on 2007-03-22 10:33:35 as along with 2 people and 2 groups BragilMassoud sangeetha Bioinformatics insilicodrug
	Computer-Assisted Planning of Organic Syntheses: The Second Generation of Programs [My Copy] Angewandte Chemie International Edition in English, Vol. 34, No. 23-24. (1996), pp. 2613-2633. by Wolf-Dietrich Ihlenfeldt, Johann Gasteiger posted to retrosynthesis synthesis by peprovy on 2007-03-19 18:19:29 as
	Combinatorial docking and combinatorial chemistry: Design of potent non-peptide thrombin inhibitors [My Copy] Journal of Computer-Aided Molecular Design, Vol. V13, No. 1. (1 January 1999), pp. 51-56. by Hans-Joachim Bã¶hm, David W. Banner, Lutz Weber posted to no-tag by peprovy on 2007-01-29 16:54:49 as
	A validation study on the practical use of automated de novo design [My Copy] Journal of Computer-Aided Molecular Design, Vol. V16, No. 7. (1 July 2002), pp. 459-478. by Martin Stahl, Nikolay P. Todorov, Tim James, Harald Mauser, Hans-Joachim Boehm, Philip M. Dean posted to no-tag by peprovy on 2007-01-26 14:15:47 as
	A genetic algorithm for structure-based de novo design [My Copy] Journal of Computer-Aided Molecular Design, Vol. V15, No. 10. (1 October 2001), pp. 911-933. by Scott C. H. Pegg, Jose J. Haresco, Irwin D. Kuntz posted to genetic docking algorithm by peprovy on 2007-01-24 16:32:16 as
	Knowledge-Based Interaction Fingerprint Scoring: A Simple Method for Improving the Effectiveness of Fast Scoring Functions [My Copy] J. Chem. Inf. Model., Vol. 46, No. 2. (27 March 2006), pp. 686-698. by C. P. Mpamhanga, B. Chen, I. M. Mclay, P. Willett posted to sift interaction fingerprint docking by peprovy on 2007-01-24 16:28:53 as
	Expanded Interaction Fingerprint Method for Analyzing Ligand Binding Modes in Docking and Structure-Based Drug Design [My Copy] J. Chem. Inf. Model., Vol. 44, No. 6. (22 November 2004), pp. 1942-1951. by M. D. Kelly, R. L. Mancera posted to sift interaction fingerprint docking by peprovy on 2007-01-24 16:22:34 as
	Structure-guided fragment screening for lead discovery. [My Copy] Curr Opin Drug Discov Devel, Vol. 7, No. 4. (July 2004), pp. 404-410. by M. L. Verdonk, M. J. Hartshorn posted to fragment docking by peprovy on 2007-01-24 16:18:36 as
	Flux (1): A Virtual Synthesis Scheme for Fragment-Based de Novo Design [My Copy] J. Chem. Inf. Model., Vol. 46, No. 2. (27 March 2006), pp. 699-707. by U. Fechner, G. Schneider posted to synthesis smirks rules novo design de by peprovy on 2007-01-23 13:39:50 as
	A fast and efficient method to generate biologically relevant conformations [My Copy] Journal of Computer-Aided Molecular Design, Vol. V8, No. 5. (1 October 1994), pp. 583-606. by Gerhard Klebe, Thomas Mietzner posted to csd mimumba torso by peprovy on 2006-11-07 11:00:23 as
	Combinatorial computational method gives new picomolar ligands for a known enzyme [My Copy] Proceedings of the National Academy of Sciences of the United States of America, Vol. 99, No. 3. (5 February 2002), pp. 1270-1273. by Bartosz A. Grzybowski, Alexey V. Ishchenko, Chu-Young Kim, et al.George Topalov, Robert Chapman, David W. Christianson, George M. Whitesides, Eugene I. Shakhnovich posted to no-tag by peprovy on 2006-10-23 15:13:40 as along with 1 person npt11tpn
	PMF Scoring Revisited [My Copy] Journal of Medicinal Chemistry, Vol. 49, No. 20. (1 October 2006), pp. 5895-5902. by Ingo Muegge posted to docking function scoring by peprovy on 2006-10-12 14:23:34 as along with 3 people nickolay ucbcjbm BragilMassoud
	Docking ligands onto binding site representations derived from proteins built by homology modelling. [My Copy] J Mol Biol, Vol. 307, No. 1. (16 March 2001), pp. 407-427. by A. Schafferhans, G. Klebe posted to flexibility protein by peprovy on 2006-10-07 13:23:15 as
	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 to flexibility protein by peprovy on 2006-10-07 13:22:27 as along with 6 people and 2 groups Scis0000002 fl ana aqeel smenor LamBras structural_bioinformatics Bioinformatics
	Protein flexibility and drug design: how to hit a moving target. [My Copy] Curr Opin Chem Biol, Vol. 6, No. 4. (August 2002), pp. 447-452. by H. A. Carlson posted to flexibility protein by peprovy on 2006-10-07 12:46:42 as along with 3 people apaydin aqeel blackbart
	Comparative Evaluation of 11 Scoring Functions for Molecular Docking [My Copy] Journal of Medicinal Chemistry, Vol. 46, No. 12. (1 June 2003), pp. 2287-2303. by Renxiao Wang, Yipin Lu, Shaomeng Wang posted to comparison function scoring by peprovy on 2006-09-20 13:56:57 as along with 4 people nickolay dgruiz P2324548 schlauchi
	Focused Combinatorial Library Design Based on Structural Diversity, Druglikeness and Binding Affinity Score [My Copy] J. Comb. Chem, Vol. 7, No. 3. (9 May 2005), pp. 398-406. by G. Chen, S. Zheng, X. Luo, et al.J. Shen, W. Zhu, H. Liu, C. Gui, J. Zhang, M. Zheng, C. M. Puah, K. Chen, H. Jiang posted to design ga library targeted by peprovy on 2006-09-20 13:15:37 as
	Fully Automated Flexible Docking of Ligands into Flexible Synthetic Receptors Using Forward and Inverse Docking Strategies [My Copy] J. Chem. Inf. Model., Vol. 46, No. 2. (27 March 2006), pp. 903-911. by A. Kamper, J. Apostolakis, M. Rarey, C. M. Marian, T. Lengauer posted to docking flexible by peprovy on 2006-09-18 19:55:00 as along with 1 person apostola
	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 to no-tag by peprovy on 2006-09-05 12:17:48 as along with 10 people and 2 groups flbarroso ramensky BragilMassoud yongzhao kazemi sergio_fms carlescorbi robert boris_aguilar qaiser_fatmi TSRI_MGL Chang group
	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 to no-tag by peprovy on 2006-09-05 12:16:35 as along with 2 people and 2 groups oteri yongzhao Structural Biology Group TorVergata TSRI_MGL
	Assessing the Scaffold Diversity of Screening Libraries [My Copy] J. Chem. Inf. Model., Vol. 46, No. 2. (27 March 2006), pp. 512-524. by M. Krier, G. Bret, D. Rognan posted to available commerical database databases mcs on scaffold by peprovy on 2006-09-04 18:21:00 as along with 1 person sithmein
	Similarity Searching Using Reduced Graphs [My Copy] J. Chem. Inf. Model., Vol. 43, No. 2. (24 March 2003), pp. 338-345. by V. J. Gillet, P. Willett, J. Bradshaw posted to no-tag by peprovy on 2006-08-30 18:28:01 as along with 3 people nachtalp apostola superpyrin
	Structural Unit Analysis Identifies Lead Series and Facilitates Scaffold Hopping in Combinatorial Chemistry [My Copy] J. Chem. Inf. Model., Vol. 46, No. 3. (22 May 2006), pp. 1188-1193. by P. R. N. Wolohan, L. B. Akella, R. J. Dorfman, P. G. Nell, S. M. Mundt, R. D. Clark posted to no-tag by peprovy on 2006-08-30 18:26:37 as
	Fragment-based lead discovery. [My Copy] Nat Rev Drug Discov, Vol. 3, No. 8. (August 2004), pp. 660-672. by D. C. Rees, M. Congreve, C. W. Murray, R. Carr posted to based docking fragment by peprovy on 2006-08-16 10:29:48 as along with 1 person massivemayhem
	The measurement of molecular diversity: a three-dimensional approach. [My Copy] J Comput Aided Mol Des, Vol. 10, No. 6. (December 1996), pp. 501-512. by D. Chapman posted to conformational design library maxmin sampling selection similarity by peprovy on 2006-08-16 08:16:44 as along with 1 person scis0000001
	A genetic algorithm for structure-based de novo design. [My Copy] J Comput Aided Mol Des, Vol. 15, No. 10. (October 2001), pp. 911-933. by S. C. Pegg, J. J. Haresco, I. D. Kuntz posted to algorithm design docking fitness genetic library smiles by peprovy on 2006-08-15 16:44:27 as
	Construction of a virtual combinatorial library using SMILES strings to discover potential structure-diverse PPAR modulators. [My Copy] Eur J Med Chem, Vol. 40, No. 7. (July 2005), pp. 632-640. by C. Liao, B. Liu, L. Shi, J. Zhou, X. P. Lu posted to combinatorial docking library smiles by peprovy on 2006-08-14 10:17:29 as along with 1 person modeling
	A pseudo-ligand approach to virtual screening. [My Copy] Comb Chem High Throughput Screen, Vol. 9, No. 5. (June 2006), pp. 359-364. by A. Schüller, U. Fechner, S. Renner, L. Franke, L. Weber, G. Schneider posted to no-tag by peprovy on 2006-08-02 08:57:37 as
	An Efficient Implementation of Distance-Based Diversity Measures Based on <i>k</i>-<i>d</i> Trees [My Copy] J. Chem. Inf. Model., Vol. 39, No. 1. (25 January 1999), pp. 51-58. by D. K. Agrafiotis, V. S. Lobanov posted to no-tag by peprovy on 2006-08-02 07:57:26 as along with 1 person usr
	Database Clustering with a Combination of Fingerprint and Maximum Common Substructure Methods [My Copy] J. Chem. Inf. Model., Vol. 45, No. 3. (23 May 2005), pp. 542-548. by M. Stahl, H. Mauser posted to no-tag by peprovy on 2006-07-26 09:05:46 as along with 1 person JALumley
	ENPDA: an evolutionary structure-based de novo peptide design algorithm [My Copy] Journal of Computer-Aided Molecular Design, Vol. 19, No. 8. (August 2005), pp. 585-601. by Ignasi Belda, Sergio Madurga, Xavier Llora, et al.Marc Martinell, Teresa Tarrago, Mireia Piqueras, Ernesto Nicolas, Ernest Giralt posted to no-tag by peprovy on 2006-07-10 15:18:15 as along with 1 person rsantana
	CAVEAT: A program to facilitate the design of organic molecules [My Copy] Journal of Computer-Aided Molecular Design, Vol. 8, No. 1. (February 1994), pp. 51-66. by Georges Lauri, Paul A. Bartlett posted to no-tag by peprovy on 2006-06-23 09:20:54 as
	Characterising the geometric diversity of functional groups in chemical databases [My Copy] Journal of Computer-Aided Molecular Design, Vol. 9, No. 5. (October 1995), pp. 417-424. by Susan M. Boyd, Martin Beverley, Leif Norskov, Roderick E. Hubbard posted to csd diversity geometric vector by peprovy on 2006-06-23 09:20:04 as
	A genetic algorithm for the automated generation of small organic molecules: Drug design using an evolutionary algorithm [My Copy] Journal of Computer-Aided Molecular Design, Vol. 14, No. 5. (July 2000), pp. 449-466. by Dominique Douguet, Etienne Thoreau, Gã©rard Grassy posted to no-tag by peprovy on 2006-06-23 08:44:54 as

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