BragilMassoud's affinity [22 articles] Export

Recent papers added to BragilMassoud's library classified by the tag affinity. You can also see everyone's affinity.

	Assessment of programs for ligand binding affinity prediction. [My Copy] Journal of computational chemistry, Vol. 29, No. 8. (June 2008), pp. 1316-1331. by R. Kim, J. Skolnick posted to affinity docking review by BragilMassoud on 2008-07-04 12:58:15 as
	Protein-Ligand Binding Affinity Predictions by Implicit Solvent Simulations: A Tool for Lead Optimization? [My Copy] Journal of Medicinal Chemistry, Vol. 49, No. 25. (1 December 2006), pp. 7427-7439. by Julien Michel, Marcel L. Verdonk, Jonathan W. Essex posted to affinity docking energyfunctions screening solvation by BragilMassoud on 2006-12-09 15:39:15 as along with 1 person daevans
	Critical evaluation of methods to incorporate entropy loss upon binding in high-throughput docking. [My Copy] Proteins (26 October 2006) by Sumeet Salaniwal, Eric S. S. Manas, Juan C. C. Alvarez, Rayomand J. J. Unwalla posted to affinity energyfunctions entropy screening by BragilMassoud on 2006-10-29 16:42:53 as along with 1 person cat_worth
	Ligand bias of scoring functions in structure-based virtual screening. [My Copy] J Chem Inf Model, Vol. 46, No. 3. (n 2006), pp. 1334-1343. by M. Jacobsson, A. Karlén posted to affinity energyfunctions screening by BragilMassoud on 2006-07-28 18:00:02 as
	Specificity and mechanism of action of some commonly used protein kinase inhibitors. [My Copy] The Biochemical journal, Vol. 351, No. Pt 1. (1 October 2000), pp. 95-105. by S. P. Davies, H. Reddy, M. Caivano, P. Cohen posted to affinity kinases pharmacology specificity by BragilMassoud on 2006-07-27 21:07:47 as along with 1 person sandhyakumar
	The specificities of protein kinase inhibitors: an update. [My Copy] Biochem J, Vol. 371, No. Pt 1. (1 April 2003), pp. 199-204. by J. Bain, H. McLauchlan, M. Elliott, P. Cohen posted to affinity kinases pharmacology specificity by BragilMassoud on 2006-07-27 21:07:05 as along with 1 person guhjy
	3DinSight: an integrated relational database and search tool for the structure, function and properties of biomolecules. [My Copy] Bioinformatics, Vol. 14, No. 2. (1998), pp. 188-195. by J. An, T. Nakama, Y. Kubota, A. Sarai posted to affinity db docking ligands protein structure by BragilMassoud on 2006-07-17 16:57:33 as
	Virtual screening to enrich a compound collection with CDK2 inhibitors using docking, scoring, and composite scoring models. [My Copy] Proteins, Vol. 60, No. 4. (1 September 2005), pp. 629-643. by S. Cotesta, F. Giordanetto, J. Y. Trosset, et al.P. Crivori, R. T. Kroemer, P. F. Stouten, A. Vulpetti posted to affinity docking energyfunctions kinases screening by BragilMassoud on 2006-07-11 20:30:21 as
	A small molecule-kinase interaction map for clinical kinase inhibitors [My Copy] Nat Biotech, Vol. 23, No. 3. (13 February 2005), pp. 329-336. by Miles A. Fabian, William H. Biggs, Daniel K. Treiber, et al.Corey E. Atteridge, Mihai D. Azimioara, Michael G. Benedetti, Todd A. Carter, Pietro Ciceri, Philip T. Edeen, Mark Floyd, Julia M. Ford, Margaret Galvin, Jay L. Gerlach, Robert M. Grotzfeld, Sanna Herrgard, Darren E. Insko, Michael A. Insko, Andiliy G. Lai, Jean-Michel Lelias, Shamal A. Mehta, Zdravko V. Milanov, Anne M. Velasco, Lisa M. Wodicka, Hitesh K. Patel, Patrick P. Zarrinkar, David J. Lockhart posted to affinity kinases pharmacology by BragilMassoud on 2006-07-06 10:11:26 as along with 7 people saradtc Yanno tjimenez kuhn 7ofAnn seowu hchmani
	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 to affinity docking energyfunctions screening by BragilMassoud on 2006-06-29 14:11:29 as along with 1 person and 1 group yongzhao TSRI_MGL
	New analytic approximation to the standard molecular volume definition and its application to generalized Born calculations. [My Copy] J Comput Chem, Vol. 24, No. 11. (August 2003), pp. 1348-1356. by M. S. Lee, M. Feig, F. R. Salsbury, C. L. Brooks posted to affinity born electrostatics by BragilMassoud on 2006-06-26 12:34:08 as
	The maximal affinity of ligands. [My Copy] Proceedings of the National Academy of Sciences of the United States of America, Vol. 96, No. 18. (31 August 1999), pp. 9997-10002. by I. D. Kuntz, K. Chen, K. A. Sharp, P. A. Kollman posted to affinity docking screening by BragilMassoud on 2006-06-24 21:55:51 as along with 6 people higueruelo ubcg08l bicko pslee alexg superpyrin
	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 to affinity docking electrostatics energyfunctions screening by BragilMassoud on 2006-06-24 11:28:43 as along with 4 people and 1 group apostola mleis gcaltabiano LamBras LabCompMed
	Incomplete protein packing as a selectivity filter in drug design. [My Copy] Structure, Vol. 13, No. 12. (December 2005), pp. 1829-1836. by A. Fernández posted to affinity dehydron ligands protein screening structure by BragilMassoud on 2006-06-01 14:30:24 as along with 1 person kuhn
	Virtual and biomolecular screening converge on a selective agonist for GPR30. [My Copy] Nature chemical biology, Vol. 2, No. 4. (April 2006), pp. 207-212. by C. G. Bologa, C. M. Revankar, S. M. Young, et al.B. S. Edwards, J. B. Arterburn, A. S. Kiselyov, M. A. Parker, S. E. Tkachenko, N. P. Savchuck, L. A. Sklar, T. I. Oprea, E. R. Prossnitz posted to affinity docking hts screening by BragilMassoud on 2006-03-24 16:18:26 as along with 1 person ajaymalik
	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 to affinity electrostatics energyfunctions md review by BragilMassoud on 2006-03-19 16:29:37 as along with 7 people oteri r2s2 flbarroso LamBras qwermish RamuAnandakrishnan jteyra
	SCORE: A New Empirical Method for Estimating the Binding Affinity of a Protein-Ligand Complex [My Copy] Journal of Molecular Modeling, Vol. 4, No. 12. (December 1998), pp. 379-394. by Wang Renxiao, Liu Liang, Lai Luhua, Tang Youqi posted to affinity docking energyfunctions screening by BragilMassoud on 2006-01-09 13:46:03 as
	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 to affinity docking energyfunctions screening by BragilMassoud on 2006-01-09 13:14:18 as along with 1 person and 1 group yongzhao 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 to affinity docking energyfunctions screening by BragilMassoud on 2005-10-02 17:29:54 as along with 4 people and 1 group apostola yongzhao insilico ucbcjbm TSRI_MGL
	Large-scale validation of a quantum mechanics based scoring function: predicting the binding affinity and the binding mode of a diverse set of protein-ligand complexes. [My Copy] J Med Chem, Vol. 48, No. 14. (14 July 2005), pp. 4558-4575. by K. Raha, K. M. Merz posted to affinity docking ligands screening by BragilMassoud on 2005-07-09 15:18:08 as
	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 to affinity db docking energyfunctions ligands protein structure by BragilMassoud on 2005-06-24 14:16:20 as along with 5 people and 10 groups sangeetha shantanu caporaso papatonyhill higueruelo structural_bioinformatics MathBio Biostatistics Bioinformatics microRNA Computational_Systems_Biology EvolutionaryComputation Computational-Neurobiology biomedical-nlp insilicodrug
	Assessing scoring functions for protein-ligand interactions. [My Copy] J Med Chem, Vol. 47, No. 12. (3 June 2004), pp. 3032-3047. by P. Ferrara, H. Gohlke, D. J. Price, G. Klebe, C. L. Brooks posted to affinity docking energyfunctions screening by BragilMassoud on 2005-05-08 17:40:35 as along with 3 people oteri AliceWang nachtalp

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BragilMassoud's affinity [22 articles] Export

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