schlauchi's library 72 articles Export

	Lessons in Molecular Recognition. 2. Assessing and Improving Cross-Docking Accuracy [My Copy] J. Chem. Inf. Model. (23 October 2007) by J. J. Sutherland, R. K. Nandigam, J. A. Erickson, M. Vieth posted to no-tag by schlauchi on 2007-11-22 10:43:45 as along with 1 person daevans
	An introduction to ROC analysis [My Copy] Pattern Recogn. Lett. In ROC Analysis in Pattern Recognition, Vol. 27, No. 8. (June 2006), pp. 861-874. by Tom Fawcett posted to roc by schlauchi on 2007-11-21 10:44:45 as along with 35 people and 6 groups singhsh TLVincent module qluo q_w_e_r_t_y makrehchi Borelli mthomure sbarthelme jjrodriguez cen4ik jmetzen MosesCheckley ldietz vavi dquest sdvillal xiaoyan2006 dwf camu vmoa drivard nklee imrchen kmdaily gsiwo tgyork idonaldson napvasconcelos cdeane haiyeong AbnerCYH isimpson guhjy nherveg Bioinformatics Crypto VT_DLRL Randomness LIVIA BergmanLab
	ROCR: visualizing classifier performance in R. [My Copy] Bioinformatics (11 August 2005) by Tobias Sing, Oliver Sander, Niko Beerenwinkel, Thomas Lengauer posted to learning machine by schlauchi on 2007-11-09 12:58:51 as along with 11 people and 4 groups natstreet druvus BragilMassoud ana barry Ayest lyongu marcius gokhan za bertelsen structural_bioinformatics Bioinformatics BioinfoCIPF SGU-CIPF
	Do Structurally Similar Ligands Bind in a Similar Fashion? [My Copy] Journal of Medicinal Chemistry, Vol. 49, No. 23. (1 November 2006), pp. 6716-6725. by Jonas Bostrom, Anders Hogner, Stefan Schmitt posted to docking homdock by schlauchi on 2007-09-14 09:20:19 as along with 4 people klexa daevans superpyrin nickolay
	GlamDock: Development and Validation of a New Docking Tool on Several Thousand Protein-Ligand Complexes. [My Copy] J Chem Inf Model, Vol. 47, No. 4. (g 2007), pp. 1657-1672. by S. Tietze, J. Apostolakis posted to docking by schlauchi on 2007-07-31 15:39:37 as along with 3 people klexa BragilMassoud sim82
	Structure-based virtual ligand screening with LigandFit: Pose prediction and enrichment of compound collections. [My Copy] Proteins, Vol. 68, No. 3. (15 August 2007), pp. 712-725. by M. Montes, M. A. Miteva, B. O. Villoutreix posted to no-tag by schlauchi on 2007-07-30 11:36:53 as along with 1 person klexa
	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 no-tag by schlauchi on 2007-07-30 11:23:30 as along with 3 people BragilMassoud nachtalp peprovy
	Optimal docking area: a new method for predicting protein-protein interaction sites. [My Copy] Proteins, Vol. 58, No. 1. (1 January 2005), pp. 134-143. by J. Fernandez-Recio, M. Totrov, C. Skorodumov, R. Abagyan posted to no-tag by schlauchi on 2007-07-30 11:19:29 as along with 5 people and 2 groups klexa jwm bicko cjeans marti Radiation_Damage Stressosome
	Predicting substrates by docking high-energy intermediates to enzyme structures. [My Copy] J Am Chem Soc, Vol. 128, No. 49. (13 December 2006), pp. 15882-15891. by J. C. Hermann, E. Ghanem, Y. Li, F. M. Raushel, J. J. Irwin, B. K. Shoichet posted to no-tag by schlauchi on 2007-07-30 11:18:02 as along with 1 person klexa
	Automated docking in crystallography: analysis of the substrates of aconitase. [My Copy] Proteins, Vol. 17, No. 1. (September 1993), pp. 1-10. by D. S. Goodsell, H. Lauble, C. D. Stout, A. J. Olson posted to alternative biniding modes by schlauchi on 2007-07-24 10:38:51 as
	Molecular basis of crossreactivity and the limits of antibody-antigen complementarity. [My Copy] Nature, Vol. 365, No. 6449. (28 October 1993), pp. 859-863. by J. H. Arevalo, M. J. Taussig, I. A. Wilson posted to hdock by schlauchi on 2007-04-02 11:15:10 as
	Three-dimensional structure of an anti-steroid Fab' and progesterone-Fab' complex. [My Copy] J Mol Biol, Vol. 231, No. 1. (5 May 1993), pp. 103-118. by J. H. Arevalo, E. A. Stura, M. J. Taussig, I. A. Wilson posted to hdock by schlauchi on 2007-03-30 16:03:00 as
	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 to docking hdock by schlauchi on 2007-03-29 14:48:40 as along with 3 people karinaecomp klexa BragilMassoud
	Evaluation of the FLEXX incremental construction algorithm for protein-ligand docking. [My Copy] Proteins, Vol. 37, No. 2. (1 November 1999), pp. 228-241. by B. Kramer, M. Rarey, T. Lengauer posted to docking hdock by schlauchi on 2007-03-29 13:44:40 as along with 1 person BragilMassoud
	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 to hdock by schlauchi on 2007-03-29 11:17:05 as along with 2 people and 1 group BragilMassoud yongzhao TSRI_MGL
	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 hdock by schlauchi on 2007-03-27 16:30:42 as along with 8 people RebeccaHamer klexa richardbickerton nanonan BragilMassoud peprovy massivemayhem sithmein
	Graph-Based Molecular Alignment (GMA) [My Copy] J. Chem. Inf. Model., Vol. 47, No. 2. (26 March 2007), pp. 591-601. by J. Marialke, R. Korner, S. Tietze, J. Apostolakis posted to hdock by schlauchi on 2007-03-27 16:27:43 as along with 2 people superpyrin sim82
	Flexible docking under pharmacophore type constraints. [My Copy] J Comput Aided Mol Des, Vol. 16, No. 2. (February 2002), pp. 129-149. by S. A. Hindle, M. Rarey, C. Buning, T. Lengaue posted to hdock pharmacophores by schlauchi on 2007-03-27 16:23:48 as
	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 to no-tag by schlauchi on 2007-01-05 13:16:42 as along with 7 people klexa LamBras BragilMassoud nachtalp apostola daevans thanatos
	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 to docking hdock by schlauchi on 2006-11-14 17:48:24 as along with 5 people and 2 groups klexa oteri BragilMassoud dgruiz sangeetha Bioinformatics insilicodrug
	The sensitivity of the results of molecular docking to induced fit effects: application to thrombin, thermolysin and neuraminidase. [My Copy] J Comput Aided Mol Des, Vol. 13, No. 6. (November 1999), pp. 547-562. by C. W. Murray, C. A. Baxter, A. D. Frenkel posted to docking by schlauchi on 2006-11-14 13:19:34 as along with 1 person klexa
	PRO_LIGAND: an approach to de novo molecular design. 2. Design of novel molecules from molecular field analysis (MFA) models and pharmacophores. [My Copy] J Med Chem, Vol. 37, No. 23. (11 November 1994), pp. 3994-4002. by B. Waszkowycz, D. E. Clark, D. Frenkel, et al.J. Li, C. W. Murray, B. Robson, D. R. Westhead posted to docking by schlauchi on 2006-11-14 13:12:06 as
	Available from Daylight Chemical Information Systems Inc., 27401 Los Altos, Suite Nr 360, Mission Viejo, CA 92691 [My Copy] posted to similarity by schlauchi on 2006-11-14 11:50:07 as along with 1 person nachtalp
	Graph based molecular alignment [My Copy] by J. Marialke, R. Koerner, S. Tietze, J. Apostolakis posted to gma by schlauchi on 2006-11-14 11:15:01 as
	An Algorithm for Subgraph Isomorphism [My Copy] J. ACM, Vol. 23, No. 1. (January 1976), pp. 31-42. by J. R. Ullmann posted to identification subgraph by schlauchi on 2006-11-13 09:21:34 as along with 6 people ingstrup mkayala hbtoo jenslischka egonw noby
	A solution for the best rotation to relate two sets of vectors [My Copy] Acta Crystallographica Section A, Vol. 32, No. 5. (Sep 1976), pp. 922-923. by W. Kabsch posted to hdock superposition by schlauchi on 2006-11-13 09:13:43 as
	Evolution of the Pharmacophore concept in Pharmaceutical science [My Copy] In Pharmacophore, Perception, Development, and Use in Drug Design, Vol. 2 (1999), pp. 3-12. by P. Gund edited by O. F. Guner posted to no-tag by schlauchi on 2006-11-13 09:09:05 as
	Automatic identification and representation of protein binding sites for molecular docking. [My Copy] Protein Sci, Vol. 6, No. 3. (March 1997), pp. 524-533. by J. Ruppert, W. Welch, A. N. Jain posted to protomol by schlauchi on 2006-11-09 19:14:16 as along with 2 people BragilMassoud nachtalp
	Multiple automatic base selection: protein-ligand docking based on incremental construction without manual intervention. [My Copy] J Comput Aided Mol Des, Vol. 11, No. 4. (July 1997), pp. 369-384. by M. Rarey, B. Kramer, T. Lengauer posted to docking by schlauchi on 2006-11-09 17:38:17 as
	Placement of medium-sized molecular fragments into active sites of proteins. [My Copy] J Comput Aided Mol Des, Vol. 10, No. 1. (February 1996), pp. 41-54. by M. Rarey, S. Wefing, T. Lengauer posted to docking by schlauchi on 2006-11-09 17:33:59 as along with 2 people BragilMassoud tjimenez
	Flexible protein-ligand docking by global energy optimization in internal coordinates [My Copy] Proteins: Structure, Function, and Genetics, Vol. 29, No. S1. (1997), pp. 215-220. by Maxim Totrov, Ruben Abagyan posted to docking by schlauchi on 2006-11-09 16:20:30 as along with 1 person klexa
	Minimizing false positives in kinase virtual screens. [My Copy] Proteins (17 May 2006) by Emanuele Perola posted to docking screening by schlauchi on 2006-11-08 20:35:05 as along with 1 person BragilMassoud
	sc-PDB: an annotated database of druggable binding sites from the Protein Data Bank. [My Copy] J Chem Inf Model, Vol. 46, No. 2. (r 2006), pp. 717-727. by E. Kellenberger, P. Muller, C. Schalon, G. Bret, N. Foata, D. Rognan posted to datasets by schlauchi on 2006-11-06 09:09:58 as along with 6 people and 1 group BragilMassoud caporaso daevans ramensky sim82 nickolay biomedical-nlp
	The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure. [My Copy] J Comput Aided Mol Des, Vol. 8, No. 3. (June 1994), pp. 243-256. by H. J. Böhm posted to energy by schlauchi on 2006-10-27 14:34:40 as along with 4 people BragilMassoud nachtalp nickolay papatonyhill
	Time-efficient docking of flexible ligands into active sites of proteins. [My Copy] Proc Int Conf Intell Syst Mol Biol, Vol. 3 (1995), pp. 300-308. by M. Rarey, B. Kramer, T. Lengauer posted to docking hdock by schlauchi on 2006-10-27 14:17:53 as along with 1 person bicko
	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 to docking by schlauchi on 2006-10-27 11:10:11 as along with 2 people kazemi LamBras
	An Alternative Method for the Alignment of Molecular Structures: Maximizing Electrostatic and Steric Overlap [My Copy] Tetrahedron Comput. Methodol., Vol. 3 (1990), pp. 615-633. by S. K. Kearsley, G. M. Smith posted to energy by schlauchi on 2006-10-26 15:33:50 as
	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 to superposition by schlauchi on 2006-10-26 14:09:09 as along with 4 people and 2 groups BragilMassoud nachtalp sangeetha jarasch Bioinformatics insilicodrug
	An Alternative Method for the Alignment of Molecular Structures: Maximizing Electrostatic and Steric Overlap. [My Copy] Tetrahedron Comput. Methodol., Vol. 3 (1990), pp. 615-633. by Kearsley posted to similarity by schlauchi on 2006-10-26 13:49:08 as
	A General and Fast Scoring Function for Protein−Ligand Interactions: A Simplified Potential Approach [My Copy] Journal of Medicinal Chemistry, Vol. 42, No. 5. (1 March 1999), pp. 791-804. by Ingo Muegge, Yvonne C. Martin posted to energy by schlauchi on 2006-10-26 10:49:28 as along with 1 person nickolay
	Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes. [My Copy] J Comput Aided Mol Des, Vol. 11, No. 5. (September 1997), pp. 425-445. by M. D. Eldridge, C. W. Murray, T. R. Auton, G. V. Paolini, R. P. Mee posted to energy hdock by schlauchi on 2006-10-26 10:21:32 as along with 2 people BragilMassoud nachtalp
	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 energy by schlauchi on 2006-10-26 10:14:54 as along with 4 people nickolay dgruiz P2324548 peprovy
	A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations [My Copy] Journal of Computational Chemistry, Vol. 24, No. 16. (December 2003), pp. 1999-2012. by Yong Duan, Chun Wu, Shibasish Chowdhury, et al.Mathew C. Lee, Guoming Xiong, Wei Zhang, Rong Yang, Piotr Cieplak, Ray Luo, Taisung Lee, James Caldwell, Junmei Wang, Peter Kollman posted to energy by schlauchi on 2006-10-26 09:41:39 as along with 6 people and 1 group Vadikus flbarroso ashaytan Lombardo_7 A_Coletta_Thesis xdeupi LabCompMed
	CHARMM: A Program for Macromolecular Energy, Minimization, and Dynamics Calculations [My Copy] J. Comp. Chem., Vol. 4 (1983), pp. 187-217. by Brooks posted to energy by schlauchi on 2006-10-26 09:40:07 as
	A fast flexible docking method using an incremental construction algorithm. [My Copy] J Mol Biol, Vol. 261, No. 3. (23 August 1996), pp. 470-489. by M. Rarey, B. Kramer, T. Lengauer, G. Klebe posted to docking hdock by schlauchi on 2006-10-25 16:09:10 as along with 4 people BragilMassoud tjimenez nachtalp superpyrin
	Development and validation of a genetic algorithm for flexible docking. [My Copy] J Mol Biol, Vol. 267, No. 3. (4 April 1997), pp. 727-748. by G. Jones, P. Willett, R. C. Glen, A. R. Leach, R. Taylor posted to docking hdock by schlauchi on 2006-10-25 15:34:44 as along with 2 people BragilMassoud nachtalp
	Automated docking of substrates to proteins by simulated annealing. [My Copy] Proteins, Vol. 8, No. 3. (1990), pp. 195-202. by D. S. Goodsell, A. J. Olson posted to docking hdock by schlauchi on 2006-10-25 15:05:29 as along with 4 people joule BragilMassoud apostola robert
	A review of protein-small molecule docking methods. [My Copy] J Comput Aided Mol Des, Vol. 16, No. 3. (March 2002), pp. 151-166. by R. D. Taylor, P. J. Jewsbury, J. W. Essex posted to docking by schlauchi on 2006-10-25 11:10:46 as along with 6 people and 5 groups klexa csrocha oteri marcius sangeetha massivemayhem Structural Biology Group TorVergata Bioinformatics insilicodrug BioinfoCIPF SGU-CIPF
	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 to docking by schlauchi on 2006-10-25 11:03:52 as along with 5 people and 3 groups oteri ramensky BragilMassoud yongzhao marcius TSRI_MGL BioinfoCIPF SGU-CIPF
	Computational methods for the structural alignment of molecules. [My Copy] J Comput Aided Mol Des, Vol. 14, No. 3. (March 2000), pp. 215-232. by C. Lemmen, T. Lengauer posted to superposition by schlauchi on 2006-10-14 19:54:59 as along with 4 people BragilMassoud tjimenez nachtalp superpyrin

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docking	24
hdock	22
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energy	9
gma	6
screening	3
introduction	2
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datasets	1
homdock	1
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learning	1
machine	1
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pharmacophores	1
protomol	1
rhinovirus	1
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