Tag aug09 [18 articles] Export

Recent papers classified by the tag aug09.

	Detection of ligand binding hot spots on protein surfaces via fragment-based methods: application to DJ-1 and glucocerebrosidase [My Copy] Journal of Computer-Aided Molecular Design, Vol. 23, No. 8. (1 August 2009), pp. 491-500. by Melissa Landon, Raquel Lieberman, Quyen Hoang, et al.Shulin Ju, Jose Caaveiro, Susan Orwig, Dima Kozakov, Ryan Brenke, Gwo-Yu Chuang, Dmitry Beglov, Sandor Vajda, Gregory Petsko, Dagmar Ringe posted to mscs ligand jcamd hot-spots fragment drug_discovery crystallography binding aug09 by klexa on 2009-08-20 14:12:24 as along with 1 person reyez
	Predictably Irrational: The Hidden Forces That Shape Our Decisions [My Copy] (05 March 2009) by Dan Ariely posted to decision behavioral-economics aug09 aug 09 by matuszak on 2009-08-16 15:55:17 as along with 1 person Morphiris
	P<FONT SIZE='-2'>ACKMOL</FONT>: A package for building initial configurations for molecular dynamics simulations [My Copy] Journal of Computational Chemistry, Vol. 30, No. 13. (2009), pp. 2157-2164. by L. Martínez, R. Andrade, E. G. Birgin, J. M. Martínez posted to solvation software molecular_dynamics jcc aug09 by klexa on 2009-08-11 19:50:10 as along with 2 people and 1 group whitead middledomain Jiang Research Group
	Multiple sequence alignment algorithm based on a dispersion graph and ant colony algorithm [My Copy] Journal of Computational Chemistry, Vol. 30, No. 13. (2009), pp. 2031-2038. by Weiyang Chen, Bo Liao, Wen Zhu, Xuyu Xiang posted to sequence jcc aug09 alignment by klexa on 2009-08-11 19:47:19 as
	Automated site preparation in physics-based rescoring of receptor ligand complexes. [My Copy] Proteins, Vol. 77, No. 1. (October 2009), pp. 52-61. by Chaya S. Rapp, Cheryl Schonbrun, Matthew P. Jacobson, Chakrapani Kalyanaraman, Niu Huang posted to structure scoring sbdd protein-ligand pocket binding aug09 by klexa on 2009-08-11 19:38:16 as along with 3 people and 1 group oteri jmccammon RamuAnandakrishnan McCammon
	Automated scaffold selection for enzyme design [My Copy] Proteins: Structure, Function, and Bioinformatics, Vol. 77, No. 1. (2009), pp. 74-83. by Christoph Malisi, Oliver Kohlbacher, Birte Höcker posted to scaffold proteinssfb protein enzyme aug09 by klexa on 2009-08-11 19:28:29 as
	X-ray vs. NMR structures as templates for computational protein design [My Copy] Proteins: Structure, Function, and Bioinformatics, Vol. 77, No. 1. (2009), pp. 97-110. by Michael Schneider, Xiaoran Fu, Amy E. Keating posted to xray structural_model sbdd proteinssfb nmr drug_discovery aug09 by klexa on 2009-08-11 19:25:07 as along with 3 people kgutwin reyez paulschlesinger
	Development and NMR validation of minimal pharmacophore hypotheses for the generation of fragment libraries enriched in heparanase inhibitors [My Copy] Journal of Computer-Aided Molecular Design, Vol. 23, No. 8. (1 August 2009), pp. 555-569. by Rafael Gozalbes, Silvia Mosulén, Rodrigo Carbajo, Antonio Pineda-Lucena posted to pharmacophore nmr library jcamd inhibitor fragment aug09 by klexa on 2009-08-11 19:22:44 as
	Second-generation de novo design: a view from a medicinal chemist perspective [My Copy] Journal of Computer-Aided Molecular Design, Vol. 23, No. 8. (1 August 2009), pp. 593-602. by Andrea Zaliani, Krisztina Boda, Thomas Seidel, et al.Achim Herwig, Christof Schwab, Johann Gasteiger, Holger Claußen, Christian Lemmen, Jörg Degen, Juri Pärn, Matthias Rarey posted to sbdd jcamd flexnovo drug_development aug09 by klexa on 2009-08-11 19:02:06 as
	Identifying native-like protein structures with scoring functions based on all-atom ECEPP force fields, implicit solvent models and structure relaxation [My Copy] Proteins: Structure, Function, and Bioinformatics, Vol. 77, No. 1. (2009), pp. 38-51. by Yelena A. Arnautova, Yury N. Vorobjev, Jorge A. Vila, Harold A. Scheraga posted to structure scoring protein-structure near-native jcc force-fields aug09 by klexa on 2009-08-11 17:40:54 as
	Blind docking of 260 protein-ligand complexes with EADock 2.0 [My Copy] Journal of Computational Chemistry, Vol. 30, No. 13. (2009), pp. 2021-2030. by Aurélien Grosdidier, Vincent Zoete, Olivier Michielin posted to protein-ligand jcc eadock docking aug09 by klexa on 2009-08-11 17:34:20 as
	Fragment-based lead generation: identification of seed fragments by a highly efficient fragment screening technology [My Copy] Journal of Computer-Aided Molecular Design, Vol. 23, No. 8. (1 August 2009), pp. 501-511. by Lars Neumann, Allegra Ritscher, Gerhard Müller, Doris Hafenbradl posted to screening lead jcamd fragment aug09 by klexa on 2009-08-11 16:38:01 as
	Fragment-based drug discovery [My Copy] Journal of Computer-Aided Molecular Design, Vol. 23, No. 8. (1 August 2009), pp. 453-458. by Wendy Warr posted to jcc fragment drug_discovery aug09 by klexa on 2009-08-11 16:24:48 as
	Challenges of fragment screening [My Copy] Journal of Computer-Aided Molecular Design, Vol. 23, No. 8. (1 August 2009), pp. 449-451. by Diane Joseph-Mccarthy posted to screening fragment aug09 by klexa on 2009-08-11 16:23:57 as along with 3 people higueruelo ubcg08l jerome
	Substrate Binding Mechanism of HIV-1 Protease from Explicit-Solvent Atomistic Simulations [My Copy] Journal of the American Chemical Society, Vol. 131, No. 33. (26 August 2009), pp. 11811-11818. by Fabio Pietrucci, Fabrizio Marinelli, Paolo Carloni, Alessandro Laio posted to 2009 aug09 binding hivp molecular_dynamics protein-ligand by klexa on 2009-08-05 14:26:49 as along with 2 people dicksmit fabiopietrucci
	FOG: Fragment Optimized Growth Algorithm for the de Novo Generation of Molecules Occupying Druglike Chemical Space [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 7. (27 July 2009), pp. 1630-1642. by Peter S. Kutchukian, David Lou, Eugene I. Shakhnovich posted to aug09 by nickolay on 2009-08-04 18:17:59 as along with 2 people nicklynch alfons
	Testing Assumptions and Hypotheses for Rescoring Success in Protein−Ligand Docking [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Noel M. O’boyle, John W. Liebeschuetz, Jason C. Cole posted to aug09 by nickolay on 2009-08-04 17:38:06 as
	Novel Lead Structures for p38 MAP Kinase via FieldScreen Virtual Screening [My Copy] Journal of Medicinal Chemistry, Vol. 52, No. 14. (23 July 2009), pp. 4200-4209. by Timothy J. Cheeseright, Melanie Holm, Frank Lehmann, et al.Sabine Luik, Marcia Göttert, James L. Melville, Stefan Laufer posted to aug09 by k8jbd on 2009-08-03 20:45:18 as

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jcamd	17
fragment	13
jcc	9
drug_discovery	8
screening	8
binding	7
sbdd	7
2009	6
protein-ligand	6
scoring	6
protein	5
docking	4
library	4
molecular_dynamics	4
nmr	4
proteinssfb	4
structural_model	4
structure	4
alignment	2
crystallography	2
drug_development	2
druggability	2
eadock	2
enzyme	2
flexnovo	2
force-fields	2
glide	2
hivp	2
hot-spots	2
hts	2
inhibitor	2
ligand	2
mscs	2
near-native	2
pharmacophore	2
pocket	2
protein-structure	2
scaffold	2
sequence	2
software	2
solvation	2
xray	2
09	1
ape	1
aug	1
behavioral-economics	1
chemical-protein_interactome	1
cooperativity	1
decision	1
dimer	1
dynamics	1
ems	1
function	1
interface	1
lead	1
mcss	1
methodology	1
p53	1
protein_flexibility	1
serious_adverse_drug_reaction	1
unfolding	1

Tag aug09 [18 articles] Export

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