daevans's docking [37 articles] Export Sort

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	Ligand-Protein Docking with Water Molecules [My Copy] J. Chem. Inf. Model. (23 January 2008) by B. C. Roberts, R. L. Mancera posted to docking water by daevans on 2008-02-14 20:34:04 as along with 2 people BragilMassoud middledomain
	Similarity Based Docking. [My Copy] J Chem Inf Model (29 November 2007) by J Marialke, S Tietze, Joannis Apostolakis posted to docking overlay by daevans on 2007-12-05 08:54:00 as along with 3 people klexa apostola sim82
	Tagged Fragment Method for Evolutionary Structure-Based De Novo Lead Generation and Optimization [My Copy] J. Med. Chem., Vol. 50, No. 22. (1 November 2007), pp. 5392-5402. by Q. Liu, B. Masek, K. Smith, J. Smith posted to denovo docking by daevans on 2007-12-04 08:53:27 as along with 1 person klexa
	Target Specific Virtual Screening: Optimization of an Estrogen Receptor Screening Platform [My Copy] J. Med. Chem., Vol. 50, No. 22. (1 November 2007), pp. 5301-5310. by A. J. S. Knox, M. J. Meegan, V. Sobolev, et al.D. Frost, D. M. Zisterer, D. C. Williams, D. G. Lloyd posted to docking virtual_screening by daevans on 2007-12-04 08:52:12 as
	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 to docking induced_fit by daevans on 2007-11-29 13:16:33 as along with 7 people and 1 group klexa sschurer cen4ik LamBras BragilMassoud yongzhao kazemi TSRI_MGL
	A Flexible Approach to Induced Fit Docking [My Copy] J. Med. Chem. (22 November 2007) by Sander B. Nabuurs, Markus Wagener, Jacob de Vlieg posted to docking induced_fit by daevans on 2007-11-29 13:14:00 as along with 2 people klexa oteri
	Grand Canonical Monte Carlo Simulation of Ligand−Protein Binding [My Copy] Journal of Chemical Information and Modeling, Vol. 46, No. 1. (1 January 2006), pp. 231-242. by Matthew Clark, Frank Guarnieri, Igor Shkurko, Jeff Wiseman posted to docking scoring simulation by daevans on 2007-11-03 17:47:25 as along with 2 people ubcg08l ttjoseph
	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 docking flexible rocs by daevans on 2007-10-25 22:51:13 as along with 1 person schlauchi
	Consensus Adaptation of Fields for Molecular Comparison (AFMoC) Models Incorporate Ligand and Receptor Conformational Variability into Tailor-made Scoring Functions [My Copy] J. Chem. Inf. Model. (25 October 2007) by B. Breu, K. Silber, H. Gohlke posted to 3dqsar afmoc docking homology by daevans on 2007-10-25 22:50:15 as along with 1 person middledomain
	Prediction of protein-ligand complex structure by docking software guided by other complex structures [My Copy] Journal of Molecular Graphics and Modelling, Vol. In Press, Corrected Proof by Yoshifumi Fukunishi, Haruki Nakamura posted to docking knowledge-based by daevans on 2007-10-23 10:05:11 as
	Prediction of the 3D Structure and Dynamics of Human DP G-Protein Coupled Receptor Bound to an Agonist and an Antagonist [My Copy] J. Am. Chem. Soc., Vol. 129, No. 35. (5 September 2007), pp. 10720-10731. by Y. Li, F. Zhu, N. Vaidehi, et al.W. A. Goddard, F. Sheinerman, S. Reiling, I. Morize, L. Mu, K. Harris, A. Ardati, A. Laoui posted to docking gpcr homology sbdd by daevans on 2007-10-05 14:34:41 as along with 2 people sschurer superpyrin
	Mechanism-Based Thrombin Inhibitors: Design, Synthesis, and Molecular Docking of a New Selective 2-Oxo-2H-1-benzopyran Derivative [My Copy] J. Med. Chem., Vol. 50, No. 15. (26 July 2007), pp. 3645-3650. by R. Frederick, S. Robert, C. Charlier, J. Wouters, B. Masereel, L. Pochet posted to docking sbdd by daevans on 2007-08-23 10:30:10 as
	Structure-based activity prediction for an enzyme of unknown function [My Copy] Nature (01 July 2007) by Johannes C. Hermann, Ricardo Marti-Arbona, Alexander A. Fedorov, et al.Elena Fedorov, Steven C. Almo, Brian K. Shoichet, Frank M. Raushel posted to docking by daevans on 2007-08-21 13:38:27 as along with 9 people operon tny ucbcjbm aheilbut tjimenez zwang pkolb kimicc ivke
	Predicting Absolute Ligand Binding Free Energies to a Simple Model Site [My Copy] Journal of Molecular Biology, Vol. 371, No. 4. (24 August 2007), pp. 1118-1134. by David L. Mobley, Alan P. Graves, John D. Chodera, Andrea C. Mcreynolds, Brian K. Shoichet, Ken A. Dill posted to docking scoring simulation by daevans on 2007-08-15 22:10:16 as along with 6 people and 3 groups allmensch oteri barry insilico superpyrin dmobley structural_bioinformatics Bioinformatics Computer Aided Drug Design
	Classification of Water Molecules in Protein Binding Sites [My Copy] J. Am. Chem. Soc., Vol. 129, No. 9. (7 March 2007), pp. 2577-2587. by C. Barillari, J. Taylor, R. Viner, J. W. Essex posted to docking simulation water by daevans on 2007-08-14 17:11:18 as along with 3 people dmobley jteyra LamBras
	Supervised Scoring Models with Docked Ligand Conformations for Structure-Based Virtual Screening [My Copy] J. Chem. Inf. Model. (9 August 2007) by R. Teramoto, H. Fukunishi posted to docking machine_learning scoring by daevans on 2007-08-10 16:16:04 as along with 2 people Scis0000002 zimbo1
	Multistructure 3D-QSAR Studies on a Series of Conformationally Constrained Butyrophenones Docked into a New Homology Model of the 5-HT2A Receptor [My Copy] J. Med. Chem., Vol. 50, No. 14. (12 July 2007), pp. 3242-3255. by C. Dezi, J. Brea, M. Alvarado, et al.E. Ravina, C. F. Masaguer, M. I. Loza, F. Sanz, M. Pastor posted to 3dqsar docking homology by daevans on 2007-07-08 18:47:42 as
	P2Y1 Antagonists: Combining Receptor-Based Modeling and QSAR for a Quantitative Prediction of the Biological Activity Based on Consensus Scoring [My Copy] J. Med. Chem., Vol. 50, No. 14. (12 July 2007), pp. 3229-3241. by S. Costanzi, I. G. Tikhonova, M. Ohno, et al.E. J. Roh, B. V. Joshi, A. O. Colson, D. Houston, S. Maddileti, T. K. Harden, K. A. Jacobson posted to 3dqsar docking gpcr homology by daevans on 2007-07-08 18:44:19 as
	Design, synthesis, binding, and molecular modeling studies of new potent ligands of cannabinoid receptors [My Copy] Bioorganic & Medicinal Chemistry, Vol. 15, No. 16. (15 August 2007), pp. 5406-5416. by Antonella Brizzi, Maria G. Cascio, Vittorio Brizzi, et al.Tiziana Bisogno, Maria T. Dinatolo, Adriano Martinelli, Tiziano Tuccinardi, Vincenzo Di Marzo posted to docking homology by daevans on 2007-07-08 12:23:20 as
	Comparison of Topological, Shape, and Docking Methods in Virtual Screening [My Copy] Journal of Chemical Information and Modeling, Vol. 47, No. 4. (1 July 2007), pp. 1504-1519. by Georgia B. McGaughey, Robert P. Sheridan, Christopher I. Bayly, et al.J. Chris Culberson, Constantine Kreatsoulas, Stacey Lindsley, Vladimir Maiorov, Jean-Francois Truchon, Wendy D. Cornell posted to docking rocs virtual_screening by daevans on 2007-06-29 13:37:56 as along with 7 people and 1 group kaliif LamBras BragilMassoud steff83 middledomain ucbcjbm thanatos Computer Aided Drug Design
	Synthesis, docking studies and anti-inflammatory activity of 4,5,6,7-tetrahydro-2H-indazole derivatives [My Copy] Bioorganic & Medicinal Chemistry, Vol. 15, No. 10. (15 May 2007), pp. 3463-3473. by Ornelio Rosati, Massimo Curini, Maria C. Marcotullio, et al.Antonio Macchiarulo, Marina Perfumi, Laura Mattioli, Francesco Rismondo, Giancarlo Cravotto posted to cox2 docking by daevans on 2007-04-12 15:06:07 as
	Free energy, entropy, and induced fit in host-guest recognition: calculations with the second-generation mining minima algorithm. [My Copy] J Am Chem Soc, Vol. 126, No. 40. (13 October 2004), pp. 13156-13164. by C. E. Chang, M. K. Gilson posted to docking by daevans on 2007-03-08 22:58:46 as along with 3 people and 1 group arlam kentsis dmobley Chang group
	Diverse, High-Quality Test Set for the Validation of Protein−Ligand Docking Performance [My Copy] Journal of Medicinal Chemistry, Vol. 50, No. 4. (1 February 2007), pp. 726-741. by Michael J. Hartshorn, Marcel L. Verdonk, Gianni Chessari, et al.Suzanne C. Brewerton, Wijnand T. M. Mooij, Paul N. Mortenson, Christopher W. Murray posted to docking test_set by daevans on 2007-02-18 20:38:30 as along with 9 people flbarroso GermanErlenkamp massivemayhem higueruelo BragilMassoud ramensky hmk superpyrin 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 to docking rocs virtual_screening by daevans on 2007-01-05 07:06:00 as along with 7 people klexa LamBras BragilMassoud nachtalp apostola schlauchi thanatos
	3D QSAR Selectivity Analyses of Carbonic Anhydrase Inhibitors: Insights for the Design of Isozyme Selective Inhibitors [My Copy] J. Chem. Inf. Model., Vol. 46, No. 6. (27 November 2006), pp. 2737-2760. by A. Weber, M. Bohm, C. T. Supuran, A. Scozzafava, C. A. Sotriffer, G. Klebe posted to 3dqsar docking by daevans on 2006-12-17 14:31:28 as along with 1 person schuwi
	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 to docking dud test_set by daevans on 2006-11-21 22:10:38 as along with 4 people and 1 group GermanErlenkamp ihaque BragilMassoud yongzhao TSRI_MGL
	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 binding_modes docking by daevans on 2006-11-21 22:09:48 as along with 4 people klexa schlauchi superpyrin nickolay
	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 to docking glide_xp scoring by daevans on 2006-11-06 16:33:08 as along with 6 people snichols15 flbarroso BragilMassoud dgruiz LamBras middledomain
	Homology model directed alignment selection for comparative molecular field analysis: Application to photosystemÂ II inhibitors [My Copy] Journal of Computer-Aided Molecular Design, Vol. V14, No. 2. (1 February 2000), pp. 181-197. by Mehran Jalaie, Jon A. Erickson posted to 3dqsar comfa docking by daevans on 2006-10-27 17:14:56 as
	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 to docking flexible by daevans on 2006-10-27 17:00:15 as along with 6 people and 3 groups oteri BragilMassoud apaydin yongzhao sangeetha kazemi Bioinformatics TSRI_MGL insilicodrug
	On Evaluating Molecular-Docking Methods for Pose Prediction and Enrichment Factors [My Copy] Journal of Chemical Information and Modelling, Vol. 46 (2006), pp. 401-415. by H. Chen, P. D. Lyne, F. Giordametto, T. Lovell, J. Li posted to docking icm scoring by daevans on 2006-10-07 15:39:14 as
	Parameter Estimation for Scoring Protein−Ligand Interactions Using Negative Training Data [My Copy] Journal of Medicinal Chemistry, Vol. 49, No. 20. (1 October 2006), pp. 5856-5868. by Tuan A. Pham, Ajay N. Jain posted to docking scoring surflex-dock by daevans on 2006-09-29 13:50:46 as along with 4 people ucbcjbm oteri zfekete schlauchi
	A Critical Assessment of Docking Programs and Scoring Functions [My Copy] J. Med. Chem., Vol. 49, No. 20. (5 October 2006), pp. 5912-5931. by G. L. Warren, C. W. Andrews, A. M. Capelli, et al.B. Clarke, J. Lalonde, M. H. Lambert, M. Lindvall, N. Nevins, S. F. Semus, S. Senger, G. Tedesco, I. D. Wall, J. M. Woolven, C. E. Peishoff, M. S. Head posted to docking scoring by daevans on 2006-09-29 13:48:46 as along with 6 people skoddet ucbcjbm BragilMassoud aalibes schlauchi superpyrin
	A Novel Computational Analysis of Ligand-Induced Conformational Changes in the ATP Binding Sites of Cyclin Dependent Kinases [My Copy] J. Med. Chem., Vol. 49, No. 18. (7 September 2006), pp. 5434-5441. by J. Subramanian, S. Sharma, C. B-Rao posted to docking flexible knowledge-based by daevans on 2006-08-31 15:40:46 as
	Virtual Screening of DNA Minor Groove Binders [My Copy] J. Med. Chem., Vol. 49, No. 14. (13 July 2006), pp. 4232-4238. by D. A. Evans, S. Neidle posted to docking scoring by daevans on 2006-08-31 09:56:52 as
	An Integrated in Silico 3D Model-Driven Discovery of a Novel, Potent, and Selective Amidosulfonamide 5-HT<sub>1A</sub> Agonist (PRX-00023) for the Treatment of Anxiety and Depression [My Copy] J. Med. Chem., Vol. 49, No. 11. (1 June 2006), pp. 3116-3135. by O. M. Becker, D. S. Dhanoa, Y. Marantz, et al.D. Chen, S. Shacham, S. Cheruku, A. Heifetz, P. Mohanty, M. Fichman, A. Sharadendu, R. Nudelman, M. Kauffman, S. Noiman posted to docking gpcr homology modelling by daevans on 2006-08-30 16:04:39 as
	Novel Structural Features of CDK Inhibition Revealed by an ab Initio Computational Method Combined with Dynamic Simulations. [My Copy] J Med Chem, Vol. 49, No. 17. (24 August 2006), pp. 5141-5153. by Lucy Heady, Marivi Fernandez-Serra, Ricardo L. Mancera, et al.Sian Joyce, Ashok R. Venkitaraman, Emilio Artacho, Chris-Kriton K. Skylaris, Lucio C. Ciacchi, Mike C. Payne posted to castep docking function scoring by daevans on 2006-08-30 16:03:09 as along with 1 person BragilMassoud

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daevans's docking [37 articles] Export Sort

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