klexa's sbdd [13 articles] Export

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

	Novel Approach for Efficient Pharmacophore-Based Virtual Screening: Method and Applications [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 10. (26 October 2009), pp. 2333-2343. by Oranit Dror, Dina Schneidman-Duhovny, Yuval Inbar, Ruth Nussinov, Haim J. Wolfson posted to screening sbdd pharmacophore nov09 by klexa on 2009-11-04 15:20:15 as
	High-Performance Drug Discovery: Computational Screening by Combining Docking and Molecular Dynamics Simulations [My Copy] PLoS Comput Biol, Vol. 5, No. 10. (9 October 2009), e1000528. by Noriaki Okimoto, Noriyuki Futatsugi, Hideyoshi Fuji, et al.Atsushi Suenaga, Gentaro Morimoto, Ryoko Yanai, Yousuke Ohno, Tetsu Narumi, Makoto Taiji posted to screening sbdd plos nov09 molecular_dynamics docking by klexa on 2009-11-04 14:29:40 as along with 6 people and 1 group paulymer ibuch skywalkerus02 kentsis reyez barry McCammon
	Flexible ligand docking to multiple receptor conformations: a practical alternative. [My Copy] Current opinion in structural biology, Vol. 18, No. 2. (April 2008), pp. 178-184. by M. Totrov, R. Abagyan posted to sbdd mps ligand_binding conformational_space 2008 by klexa on 2009-10-07 14:12:26 as along with 3 people and 3 groups oteri barry aqeel structural_bioinformatics McCammon Bioinformatics
	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 sbdd protein-ligand induced_fit flexibility docking 2007 by klexa on 2009-09-29 21:17:05 as along with 2 people oteri daevans
	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 sbdd lead fragment de_novo 2007 by klexa on 2009-09-29 21:16:16 as along with 1 person daevans
	Streamlining lead discovery by aligning in silico and high-throughput screening [My Copy] Current Opinion in Chemical Biology In Next-generation therapeutics, Vol. 10, No. 4. (August 2006), pp. 343-351. by J. Davies, M. Glick, J. Jenkins posted to screening sbdd lead hts drug_discovery 2006 by klexa on 2009-09-29 21:03:44 as along with 2 people nicklynch daevans
	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 solvation similiarity side-chain sbdd protein_flexibility ligand flexibility drug_discovery 2006 by klexa on 2009-09-29 20:45:59 as along with 4 people schlauchi daevans superpyrin nickolay
	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
	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
	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
	Virtual screening: Are we there yet? [My Copy] posted to review sbdd screening by klexa on 2009-06-29 15:55:01 as along with 2 people and 5 groups sangeetha joergkurtwegner Bioinformatics Molecular-Modelling Drug-Design Cheminformatics insilicodrug
	FlexNovo: Structure-Based Searching in Large Fragment Spaces [My Copy] posted to docking flexnovo fragment sbdd by klexa on 2009-06-29 15:34:47 as along with 1 person and 1 group oteri Structural Biology Group TorVergata
	Lambda-dynamics free energy simulation methods. [My Copy] Journal of computational chemistry, Vol. 30, No. 11. (August 2009), pp. 1692-1700. by J. L. Knight, C. L. Brooks posted to 2009 crystallography dynamics free_energy hydration modeling sbdd simulation by klexa on 2009-06-29 14:50:41 as along with 3 people and 1 group ibuch agrossfield sobolevnrm baker-group

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docking	22
protein	18
aug09	15
drug_discovery	13
sbdd	13
protein-ligand	12
screening	11
2009	11
flexibility	10
plos	10
2007	10
structure	10
fragment	10
jcc	9
structural_model	8
sep09	8
molecular_dynamics	8
nov09	8
review	7
dec09	7
2006	7
conformation	7
ligand	6
binding_site	5
lead	5
nmr	5
binding	5
dynamics	5
2008	4
solvation	4
similiarity	4
protein_flexibility	4
proteinssfb	4
crystallography	4
protein-structure	4
jcamd	4
interactions	3
2002	3
scaffold	3
induced_fit	3
scoring	3
bioinformatics	3
2004	3
oct09	3
inhibitor	3
free_energy	3
enzyme	2
software	2
open_source	2
flexnovo	2
protein-protein	2
ligand_binding	2
hivp	2
pharmacophore	2
2005	2
hts	2
geometric_features	2
protsci	2
conformational_space	2
jan09	2
sampling	2
library	2
alignment	2
literature	2
shape	2
jacs	2
networks	2
drug_development	2
simulation_methods	2
clustering	2
simulation	2
ensembles	2
cadd	2
gpu	2
1999	1
monte	1
secondary_structure	1
replica_exchange	1
tips	1
mscs	1
populations	1
pdb	1
parser	1
1995	1
small_molecules	1
rules	1
near-native	1
amino_acids	1
mdlab	1
2003	1
nma	1
pocket	1
pk	1
nonbonded_interactions	1
functional_modes	1
autodock	1
svm	1
annotation	1
protease_inhibitors	1
scientific-literature	1
autogrow	1
landscape	1
spicker	1
binding_motifs	1
opinion	1
multithreading	1
dnak	1
metabolism	1
1998	1
side-chain	1
fun	1
transcriptional_profiling	1
publication	1
hot-spots	1
force-fields	1
disorder	1
quasiharmonic_models	1
obviousness	1
gamma-secretase	1
allosteric_protein	1
hot_spots	1
allostery	1
biopython	1
meta	1
packing	1
drug_space	1
publishing	1
writing	1
perturbation	1
rosetta	1
generalinterest	1
data_mining	1
voronoi	1
surface_characteristics	1
consurf	1
homology	1
structure_prediction	1
quantum_mechanics	1
modeling	1
pairs	1
coupling	1
career	1
carlo	1
python_tools	1
stability	1
efficiency	1
solubility	1
tasser	1
xray	1
de_novo	1
roc	1
chemical_shift	1
webserver	1
hydration	1
patent	1
fbdd	1
grid	1
folding	1
academia	1
interaction_networks	1
mps	1
sequence	1
eadock	1
motif	1
substrate_recognition	1
distances	1
machine_learning	1
molsdock	1
research	1
fingerprints	1
qsar	1
molecular_descriptors	1
selectivity	1
chemical_library	1
mifs	1
characterization	1
1997	1
autodock-vina	1

klexa's sbdd [13 articles] Export

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