sschurer's docking [25 articles] Export Sort

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

Hide details

	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 schrodinger inducedfitdocking ifd dockingscore dockingpose docking by sschurer on 2009-08-25 18:44:13 as along with 7 people and 1 group klexa cen4ik LamBras BragilMassoud yongzhao daevans kazemi TSRI_MGL
	Energetic analysis of fragment docking and application to structure-based pharmacophore hypothesis generation [My Copy] Journal of Computer-Aided Molecular Design, Vol. 23, No. 8. (1 August 2009), pp. 541-554. by Kathryn Loving, Noeris Salam, Woody Sherman posted to docking dockingpose dockingscore fragmentbaseddesign glide library virtualscreening by sschurer on 2009-07-13 15:57:05 as
	Virtual fragment screening: an exploration of various docking and scoring protocols for fragments using Glide [My Copy] Journal of Computer-Aided Molecular Design, Vol. 23, No. 8. (1 August 2009), pp. 527-539. by Sameer Kawatkar, Hongming Wang, Ryszard Czerminski, Diane Joseph-Mccarthy posted to docking dockingpose dockingscore fragmentbaseddesign glide library ligandefficiency virtualscreening by sschurer on 2009-07-13 15:29:50 as
	Targeted scoring functions for virtual screening [My Copy] Drug Discovery Today, Vol. 14, No. 11-12. (05 June 2009), pp. 562-569. by Markus H. J. Seifert posted to docking dockingscore review by sschurer on 2009-06-08 23:07:47 as along with 3 people JALumley Scis0000002 zimbo1
	Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008. [My Copy] Nature reviews. Drug discovery (22 May 2009) by Mayako Michino, Enrique Abola, Gpcr Dock D. 2008 Participants, et al.Charles L L. Brooks, J Scott S. Dixon, John Moult, Raymond C C. Stevens posted to docking gpcr homologymodeling review by sschurer on 2009-06-02 19:54:09 as along with 1 person superpyrin
	A Novel In Silico Approach to Drug Discovery via Computational Intelligence [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by David Hecht, Gary B. Fogel posted to chemicaldescriptors descriptors docking dockingpose dockingscore fragmentbaseddesign linearregression neuralnet virtualscreening by sschurer on 2009-04-13 21:50:32 as along with 3 people Scis0000002 zimbo1 middledomain
	In silico fragment screening by replica generation (FSRG) method for fragment-based drug design. [My Copy] Journal of chemical information and modeling, Vol. 49, No. 4. (27 April 2009), pp. 925-933. by Yoshifumi Fukunishi, Tadaaki Mashimo, Masaya Orita, Kazuki Ohno, Haruki Nakamura posted to docking fragmentbaseddesign virtualscreening by sschurer on 2009-04-13 21:33:22 as along with 1 person tprpip
	Efficient Drug Lead Discovery and Optimization [My Copy] Accounts of Chemical Research, Vol. 0, No. 0. (0000) by William L. Jorgensen posted to docking drugdiscovery leadcompounds review structurebaseddesign by sschurer on 2009-03-31 23:44:20 as along with 6 people and 2 groups nanonan tbinbal Thermaneutist jmccammon superpyrin sobolevnrm McCammon baker-group
	Managing protein flexibility in docking and its applications [My Copy] Drug Discovery Today (28 January 2009) by C. Brao, J. Subramanian, S. Sharma posted to docking proteinflexibility review by sschurer on 2009-03-30 20:51:46 as along with 1 person zimbo1
	3-D clustering: a tool for high throughput docking [My Copy] Journal of Molecular Modeling by John Priestle posted to clustering docking dockingpose ligandoverlap by sschurer on 2009-03-23 14:57:56 as
	Four-Dimensional Docking: A Fast and Accurate Account of Discrete Receptor Flexibility in Ligand Docking [My Copy] Journal of Medicinal Chemistry, Vol. 52, No. 2. (22 January 2009), pp. 397-406. by Giovanni Bottegoni, Irina Kufareva, Maxim Totrov, Ruben Abagyan posted to docking ensembledocking icm receptorflexibility by sschurer on 2009-02-12 16:50:24 as along with 4 people fl carlosjavierna jerome higueruelo
	VSDMIP: virtual screening data management on an integrated platform [My Copy] Journal of Computer-Aided Molecular Design by Rubén Gil-Redondo, Jorge Estrada, Antonio Morreale, Fernando Herranz, Javier Sancho, Ángel Ortiz posted to database docking pluginarchitecture qsar software virtualscreening by sschurer on 2009-02-04 15:19:28 as along with 1 person Scis0000002
	Empirical Scoring Functions for Advanced Protein−Ligand Docking with PLANTS [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 1. (26 January 2009), pp. 84-96. by Oliver Korb, Thomas Stützle, Thomas E. Exner posted to docking dockingscore by sschurer on 2009-01-29 16:30:27 as
	Data Management System for Distributed Virtual Screening [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 1. (26 January 2009), pp. 145-152. by Ting Zhou, Amedeo Caflisch posted to autodock distributedcomputing docking opensource virtualscreening by sschurer on 2009-01-29 15:27:16 as along with 1 person zimbo1
	How sophisticated should a scoring function be to ensure successful docking, scoring and virtual screening? [My Copy] Journal of Molecular Modeling by Dmitry Tarasov, Dmitry Tovbin posted to docking dockingscore nscore by sschurer on 2009-01-29 14:47:10 as
	Type-II Kinase Inhibitor Docking, Screening, and Profiling Using Modified Structures of Active Kinase States [My Copy] Journal of Medicinal Chemistry, Vol. 51, No. 24. (25 December 2008), pp. 7921-7932. by Irina Kufareva, Ruben Abagyan posted to dfgout docking dolphin kinaseinhibition typeii by sschurer on 2008-12-22 18:16:08 as
	Discovery of Multitarget Inhibitors by Combining Molecular Docking with Common Pharmacophore Matching [My Copy] Journal of Medicinal Chemistry, Vol. 0, No. 0. (0000) by Dengguo Wei, Xiaolu Jiang, Lu Zhou, et al.Jing Chen, Zheng Chen, Chong He, Kun Yang, Ying Liu, Jianfeng Pei, Luhua Lai posted to docking pharmacophoremodel by sschurer on 2008-12-22 18:07:44 as along with 1 person jbesnard
	Novel paradigms for drug discovery: computational multitarget screening [My Copy] Trends in Pharmacological Sciences, Vol. 29, No. 2. (February 2008), pp. 62-71. by Ekachai Jenwitheesuk, Jeremy A. Horst, Kasey L. Rivas, Wesley C. Van Voorhis, Ram Samudrala posted to docking md moleculardynamics multitargetscreening proteinflexibility virtualscreening by sschurer on 2008-12-09 21:31:41 as along with 1 person psique
	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 agonist antagonist docking gpcr homologymodeling md moleculardynamics by sschurer on 2008-12-07 20:31:34 as along with 2 people daevans superpyrin
	Structure-based design of Aurora A & B inhibitors [My Copy] Journal of Computer-Aided Molecular Design, Vol. 22, No. 12. (1 December 2008), pp. 897-906. by Anders Poulsen, Anthony William, Angeline Lee, et al.Stéphanie Blanchard, Eeling Teo, Weiping Deng, Noah Tu, Evelyn Tan, Eric Sun, Kay Goh, Wai Ong, Chee Ng, Kee Goh, Zahid Bonday posted to aurora docking kinaseinhibition by sschurer on 2008-12-01 17:46:49 as
	Evaluation of Different Virtual Screening Programs for Docking in a Charged Binding Pocket [My Copy] J. Chem. Inf. Model. (27 September 2008) by Wei Deng, Christophe L. Verlinde posted to chargedpocket docking dockingscore fred glide p450 by sschurer on 2008-10-17 22:54:52 as along with 1 person zimbo1
	Data mining using template-based molecular docking on tetrahydroimidazo-[4,5,1-jk][1,4]-benzodiazepinone (TIBO) derivatives as HIV-1RT inhibitors [My Copy] Journal of Molecular Modeling, Vol. 14, No. 11. (1 November 2008), pp. 1009-1021. by Nitin Sapre, Swagata Gupta, Nilanjana Pancholi, Neelima Sapre posted to contraintdocking docking moldock pubchem by sschurer on 2008-09-28 00:23:07 as
	CONFIRM: connecting fragments found in receptor molecules [My Copy] Journal of Computer-Aided Molecular Design, Vol. 22, No. 10. (1 October 2008), pp. 761-772. by David Thompson, Aldrin, Ramaswamy Nilakantan, Christine Humblet, Diane Joseph-Mccarthy, Eric Feyfant posted to bridgelibrary denovodesign docking fragmentbaseddesign structurebaseddesign by sschurer on 2008-09-17 18:23:12 as
	Computational studies of the binding site of α1A-adrenoceptor antagonists [My Copy] Journal of Molecular Modeling, Vol. 14, No. 10. (1 October 2008), pp. 957-966. by Minyong Li, Hao Fang, Lupei Du, Lin Xia, Binghe Wang posted to docking gpcr homologymodeling by sschurer on 2008-08-23 21:30:22 as
	Exploiting Ordered Waters in Molecular Docking [My Copy] J. Med. Chem., Vol. 51, No. 16. (28 August 2008), pp. 4862-4865. by Niu Huang, Brian K. Shoichet posted to cheminformatics docking by sschurer on 2008-08-23 20:58:54 as

Note: You may cite this page as: http://www.citeulike.org/user/sschurer/tag/docking

Sort by:
Order:	Default Ascending Descending
Empty fields:	Default First Last

review	29
docking	25
drugdiscovery	20
kinaseinhibition	17
virtualscreening	15
kinase	15
moleculardynamics	13
cheminformatics	11
fragmentbaseddesign	10
md	10
dockingscore	9
database	8
proteinligandinteraction	8
structurebaseddesign	8
qsar	7
homologymodeling	7
dockingpose	6
gpcr	6
pharmacophoremodel	6
bindingsites	6
polypharmacology	5
networkanalysis	5
syntheticchemistry	5
proteinstructure	5
leadcompounds	4
descriptors	4
proteinflexibility	4
syntheticaccessibility	4
proteinsitesimilarity	4
library	4
network	4
pubchem	3
sar	3
ligandefficiency	3
syntheticreactions	3
bindingenergy	3
promiscuousinhibitors	3
medicinalchemistry	3
glide	3
adversedrugreactions	3
chemicaldescriptors	3
theory	3
enumeration	3
dehydrons	3
druglike	3
cancer	3
synthesis	3
syntheticcomplexity	3
software	3
rnainterference	3
ligandcomplexity	2
modelevaluation	2
atomeconomy	2
fingerprint	2
denovodesign	2
sali	2
dfgout	2
screeningcompounds	2
descriptorsimilarity	2
drugtargets	2
chemicalspace	2
kinome	2
targetfishing	2
proteinstructureprediction	2
ligandhybridization	2
typeii	2
ligandoverlap	2
pharmacogenetics	2
clustering	2
ligandscout	2
chemoselectivity	2
computationalchemistry	2
svm	2
syntheticplanning	2
enzyme	2
similarity	2
integration	2
xraystructure	2
proteinproteininteraction	2
similaritysearch	2
kinasesar	2
syntheticefficiency	2
structureactivityrelationship	2
opensource	2
datamining	2
fssp	1
bcuts	1
interpretation	1
distributedcomputing	1
proteincomplex	1
dft	1
autodock	1
electrostatics	1
proseg	1
dolphin	1
chemgpc	1
subgraphisomorphism	1
continuumsolvation	1
structurekeys	1
ifd	1
sql	1
pharmprint	1
flap	1
comfa	1
chargedpocket	1
qmmm	1
optimization	1
bacterial	1
activitycliff	1
moleculeprediction	1
aurora	1
cath	1
patternrecognition	1
moldock	1
privilegedscaffolds	1
totalsynthesis	1
poissonindex	1
tautomerprediction	1
toxicology	1
tautomerenumeration	1
lowaffinityligands	1
chemogenomic	1
neuralnet	1
znbinding	1
proteomic	1
ensembledocking	1
bioprint	1
contraintdocking	1
dali	1
scaffold	1
structuresearch	1
net	1
chemicalgenetics	1
decoydata	1
bioprofile	1
chemgps	1
multitargetscreening	1
reactionrules	1
daspace	1
cellbased	1
businessprocess	1
proteinunfolding	1
molecularinteractionnetwork	1
pka	1
naturalproducts	1
singapore	1
peptidesidechains	1
p450	1
metabolite	1
receptorheteromers	1
receptorflexibility	1
clickchemistry	1
reactionrepresentation	1
gsk	1
pdbmining	1
predictors	1
proteinsidechains	1
lipophilicity	1
adr	1
bottomuptopdown	1
mmpinhibitiors	1
triazenes	1
linearregression	1
catalyst	1
solvationmodel	1
schrodinger	1
fred	1
biologicalsubstratesearch	1
reactionlanguage	1
tautomerstability	1
ptp1b	1
druggability	1
bridgelibrary	1
aurorakinase	1
sift	1
gatekeeper	1
datastandardization	1
erbb	1
personalizedmedicine	1
moe	1
mutation	1
qsarselfconsistentfield	1
agonist	1
biological	1
hdac	1
hydrogenbond	1
mddr	1
virtuallibrary	1
graphsearch	1
proteinhotspots	1
microarray	1
phenotypicprofiling	1
mmpbsa	1
pluginarchitecture	1
reactiondata	1
qsaroverview	1
conformation	1
kinetics	1
deseasenetwork	1
murcko	1
pharmacophoremapping	1
signaturedescriptor	1
ptp	1
cdk	1
inactiveconformation	1
imageanalysis	1
simbiosys	1
discoverystudio	1
pharmacophoremap	1
beilstein	1
genericreactions	1
classificationmodel	1
volumeoverlap	1
consensusscoring	1
chemicalbiology	1
kinaselike	1
muv	1
chemicaldiversity	1
genome	1
stemcells	1
bis	1
solvent	1
solventmapping	1
drugclassification	1
structureinteractionfingerprint	1
hotspotmappping	1
retrosynthesis	1
sari	1
rotamers	1
phosphatase	1
insilicocompounds	1
drugsafety	1
antagonist	1
shapeoverlay	1
icm	1
tasseralgorithm	1
geneticalgorithm	1
nscore	1
loopprediction	1
featureselection	1
gpcractivation	1
aggregators	1
inducedfitdocking	1
scop	1
pareto	1
ptpinhibitors	1
linearclassification	1
dielsalderreactionsynthesis	1
activitylandscape	1
textmining	1
multiobjective	1

sschurer's docking [25 articles] Export Sort

sschurer's tags