sschurer's library 150 articles Export

	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
	The pKBHX Database: Toward a Better Understanding of Hydrogen-Bond Basicity for Medicinal Chemists [My Copy] Journal of Medicinal Chemistry, Vol. 52, No. 14. (23 July 2009), pp. 4073-4086. by Christian Laurence, Ken A. Brameld, Jérôme Graton, Jean-Yves Le Questel, Eric Renault posted to database hydrogenbond medicinalchemistry review by sschurer on 2009-07-18 20:30:55 as along with 2 people carlosjavierna higueruelo
	Novel anticancer targets: revisiting ERBB2 and discovering ERBB3 [My Copy] Nat Rev Cancer, Vol. 9, No. 7. (18 July 2009), pp. 463-475. by Jose Baselga, Sandra M. Swain posted to cancer drugdiscovery erbb kinase kinaseinhibition review by sschurer on 2009-07-14 18:20:35 as along with 2 people misonneh renatomilani
	Cell cycle kinases as therapeutic targets for cancer [My Copy] Nat Rev Drug Discov, Vol. 8, No. 7. (01 July 2009), pp. 547-566. by Silvia Lapenna, Antonio Giordano posted to cancer cdk drugdiscovery kinase kinaseinhibition review by sschurer on 2009-07-14 18:16:07 as along with 3 people kokphinchooi guhjy reyez
	Mapping Adverse Drug Reactions in Chemical Space [My Copy] Journal of Medicinal Chemistry, Vol. 52, No. 9. (14 May 2009), pp. 3103-3107. by Josef Scheiber, Jeremy L. Jenkins, Sai C. Sukuru, et al.Andreas Bender, Dmitri Mikhailov, Mariusz Milik, Kamal Azzaoui, Steven Whitebread, Jacques Hamon, Laszlo Urban, Meir Glick, John W. Davies posted to adversedrugreactions chemicaldescriptors targetfishing by sschurer on 2009-07-13 18:37:15 as along with 2 people zimbo1 reyez
	Multi-parameter phenotypic profiling: using cellular effects to characterize small-molecule compounds. [My Copy] Nature reviews. Drug discovery, Vol. 8, No. 7. (July 2009), pp. 567-578. by Yan Feng, Timothy J. Mitchison, Andreas Bender, Daniel W. Young, John A. Tallarico posted to drugdiscovery integration phenotypicprofiling review targetfishing by sschurer on 2009-07-13 17:59:07 as along with 4 people abhishek_tiwari guhjy sameersoi mingzhi
	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
	Navigating structure-activity landscapes. [My Copy] Drug discovery today, Vol. 14, No. 13-14. (04 July 2009), pp. 698-705. by Jürgen Bajorath, Lisa Peltason, Mathias Wawer, Rajarshi Guha, Michael S. Lajiness, John H. Van Drie posted to qsar review sali sar sari structureactivityrelationship by sschurer on 2009-07-08 14:50:49 as along with 5 people jbesnard Yanno abhishek_tiwari richardbickerton jerome
	Transforming fragments into candidates: small becomes big in medicinal chemistry [My Copy] Drug Discovery Today, Vol. 14, No. 13-14. (31 July 2009), pp. 630-646. by Gerdien E. de Kloe, David Bailey, Rob Leurs, Iwan J. P. de Esch posted to drugdiscovery fragmentbaseddesign leadcompounds library ligandefficiency review by sschurer on 2009-06-30 14:33:27 as along with 1 person and 1 group pslee Fragment Based Drug Discovery
	Homology modeling in drug discovery: current trends and applications [My Copy] Drug Discovery Today, Vol. 14, No. 13-14. (05 July 2009), pp. 676-683. by Claudio N. Cavasotto, Sharangdhar S. Phatak posted to virtualscreening structureactivityrelationship sar review homologymodeling bindingsites by sschurer on 2009-06-30 14:29:12 as along with 2 people agomez jerome
	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
	Position Specific Interaction Dependent Scoring Technique for Virtual Screening Based on Weighted Protein−Ligand Interaction Fingerprint Profiles [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 5. (22 May 2009), pp. 1185-1192. by Ravi K. Nandigam, Sangtae Kim, Juswinder Singh, Claudio Chuaqui posted to dockingscore sift structurebaseddesign structureinteractionfingerprint by sschurer on 2009-05-05 23:55:00 as along with 3 people ucbcjbm bio_dataminer massivemayhem
	Fragment shuffling: an automated workflow for three-dimensional fragment-based ligand design. [My Copy] Journal of chemical information and modeling, Vol. 49, No. 5. (May 2009), pp. 1211-1222. by Britta Nisius, Ulrich Rester posted to dockingpose fragmentbaseddesign ligandhybridization structurebaseddesign by sschurer on 2009-05-05 23:49:53 as along with 2 people oteri reyez
	Virtual Exploration of the Chemical Universe up to 11 Atoms of C, N, O, F: Assembly of 26.4 Million Structures (110.9 Million Stereoisomers) and Analysis for New Ring Systems, Stereochemistry, Physicochemical Properties, Compound Classes, and Drug Discovery [My Copy] Journal of Chemical Information and Modeling, Vol. 47, No. 2. (1 March 2007), pp. 342-353. by Tobias Fink, Jean-Louis Reymond posted to chemicalspace database druglike syntheticaccessibility virtualscreening by sschurer on 2009-04-24 16:24:55 as along with 2 people zimbo1 jerome_ucsf_slb
	Chemoselectivity: The Mother of Invention in Total Synthesis [My Copy] Accounts of Chemical Research, Vol. 0, No. 0. (0000) by Ryan A. Shenvi, Daniel P. O’malley, Phil S. Baran posted to chemoselectivity synthesis syntheticchemistry syntheticcomplexity syntheticefficiency syntheticplanning syntheticreactions by sschurer on 2009-04-22 18:33:04 as along with 1 person mjgainer
	Binding site detection and druggability index from first principles. [My Copy] Journal of medicinal chemistry, Vol. 52, No. 8. (23 April 2009), pp. 2363-2371. by Jesus Seco, F. Javier Luque, Xavier Barril posted to bindingenergy bindingsites druggability moleculardynamics solvent by sschurer on 2009-04-20 15:16:42 as along with 3 people ubcg08l higueruelo Klapampfer
	Chemography: The Art of Navigating in Chemical Space [My Copy] Journal of Combinatorial Chemistry, Vol. 3, No. 2. (1 March 2001), pp. 157-166. by Tudor I. Oprea, Johan Gottfries posted to chemgpc descriptors druglike by sschurer on 2009-04-16 00:21:54 as
	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
	Exploring the Binding of Inhibitors Derived from Tetrabromobenzimidazole to the CK2 Protein Using a QM/MM-PB/SA Approach [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Marius Retegan, Anne Milet, Hélène Jamet posted to bindingenergy kinaseinhibition md mmpbsa moleculardynamics qmmm by sschurer on 2009-04-13 21:31:21 as
	Novel Chemical Space Exploration via Natural Products [My Copy] Journal of Medicinal Chemistry, Vol. 0, No. 0. (0000) by Josefin Rosén, Johan Gottfries, Sorel Muresan, Anders Backlund, Tudor I. Oprea posted to chemgps chemicalspace descriptors descriptorsimilarity naturalproducts by sschurer on 2009-04-03 21:35:20 as along with 5 people sorelmuresan zimbo1 reyez higueruelo Klapampfer
	Promiscuous Aggregate-Based Inhibitors Promote Enzyme Unfolding [My Copy] Journal of Medicinal Chemistry, Vol. 52, No. 7. (9 April 2009), pp. 2067-2075. by Kristin E. Coan, David A. Maltby, Alma L. Burlingame, Brian K. Shoichet posted to aggregators enzyme promiscuousinhibitors proteinunfolding by sschurer on 2009-04-03 21:28:57 as
	A network view of disease and compound screening. [My Copy] Nature reviews. Drug discovery, Vol. 8, No. 4. (April 2009), pp. 286-295. by Eric E. Schadt, Stephen H. Friend, David A. Shaywitz posted to deseasenetwork drugdiscovery net network polypharmacology review by sschurer on 2009-04-02 20:40:06 as along with 11 people jbesnard abhishek_tiwari pablocarb richardbickerton sameersoi mingzhi oelemento ptrobajo phoenixzxl reyez guhjy
	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
	Protein structure prediction and model quality assessment. [My Copy] Drug discovery today (16 December 2008) by Andriy Kryshtafovych, Krzysztof Fidelis posted to homologymodeling modelevaluation proteinstructureprediction review by sschurer on 2009-03-30 20:42:58 as along with 1 person laurabailey
	Challenges and opportunities in defining the essential cancer kinome. [My Copy] Science signaling, Vol. 2, No. 63. (24 March 2009), pe15. by B. D. Manning posted to cancer kinase kinaseinhibition kinome rnainterference by sschurer on 2009-03-25 00:18:46 as along with 3 people guhjy mingzhi renatomilani
	Network biology: understanding the cell's functional organization [My Copy] Nature Reviews Genetics, Vol. 5, No. 2. (01 February 2004), pp. 101-113. by Albert-Laszlo Barabasi, Zoltan N. Oltvai posted to network networkanalysis networks polypharmacology by sschurer on 2009-03-23 17:33:56 as along with 26 people and 1 group ess30 poirel tonamswish asadrahman tmarscha cn_honjyo behindtherabbit yangjustinc lawraga hadesnumb cswinburne babakap carlk pkm daforerog diamantis okarsligil bayesian tny mmt grahamc mirzazadeh lpfernandes karfunkel vietanh0 nolodie Bioinformatics
	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
	The 'wired' universe of organic chemistry [My Copy] Nat Chem, Vol. 1, No. 1. (April 2009), pp. 31-36. by Bartosz A. Grzybowski, Kyle J. Bishop, Bartlomiej Kowalczyk, Christopher E. Wilmer posted to beilstein network review screeningcompounds synthesis syntheticaccessibility syntheticchemistry syntheticcomplexity syntheticreactions by sschurer on 2009-03-23 14:27:01 as along with 1 person ucbcjbm
	Personalized medicine: are we there yet? [My Copy] The Pharmacogenomics Journal, Vol. aop, No. current. by O. N. Ikediobi posted to genome personalizedmedicine review by sschurer on 2009-03-23 14:07:30 as along with 1 person wimufi
	Route Designer: A Retrosynthetic Analysis Tool Utilizing Automated Retrosynthetic Rule Generation [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by James Law, Zsolt Zsoldos, Aniko Simon, et al.Darryl Reid, Yang Liu, Sing Y. Khew, Peter A. Johnson, Sarah Major, Robert A. Wade, Howard Y. Ando posted to reactionrules retrosynthesis simbiosys syntheticaccessibility by sschurer on 2009-03-18 01:20:59 as
	Fundamental Aspects of Protein−Protein Association Kinetics [My Copy] Chemical Reviews, Vol. 109, No. 3. (11 March 2009), pp. 839-860. by G. Schreiber, G. Haran, H. X. Zhou posted to kinetics md moleculardynamics proteincomplex proteinproteininteraction review by sschurer on 2009-03-14 18:11:43 as along with 10 people and 2 groups anuragsethi barry sunhwan jmccammon sobolevnrm willard kafuitay carlosjavierna hadesnumb paulschlesinger McCammon baker-group
	Incorporating protein flexibility in structure-based drug discovery: using HIV-1 protease as a test case. [My Copy] J Am Chem Soc, Vol. 126, No. 41. (20 October 2004), pp. 13276-13281. by K. L. Meagher, H. A. Carlson posted to pharmacophoremodel proteinflexibility structurebaseddesign virtualscreening by sschurer on 2009-03-12 21:33:40 as along with 2 people blackbart higueruelo
	Ligand efficiency and fragment-based drug discovery. [My Copy] Drug discovery today, Vol. 14, No. 5-6. (30 March 2009), pp. 278-283. by Scott D. Bembenek, Brett A. Tounge, Charles H. Reynolds posted to drugdiscovery fragmentbaseddesign ligandefficiency review by sschurer on 2009-03-12 17:49:38 as along with 3 people higueruelo jerome pslee
	Kinase-targeted libraries: the design and synthesis of novel, potent, and selective kinase inhibitors. [My Copy] Drug discovery today, Vol. 14, No. 5-6. (21 March 2009), pp. 291-297. by Irini Akritopoulou-Zanze, Philip J. Hajduk posted to drugdiscovery kinase kinaseinhibition kinasesar leadcompounds library review by sschurer on 2009-03-12 17:45:27 as along with 3 people guhjy Yanno pslee
	G-protein-coupled-receptor-focused drug discovery using a target class platform approach. [My Copy] Drug discovery today (30 December 2008) by Ralf Heilker, Michael Wolff, Christofer S S. Tautermann, Michael Bieler posted to drugdiscovery gpcr review by sschurer on 2009-03-12 17:41:17 as
	On the Performance of Continuum Solvation Methods. A Comment on “Universal Approaches to Solvation Modeling” [My Copy] Accounts of Chemical Research, Vol. 42, No. 4. (21 April 2009), pp. 489-492. by Andreas Klamt, Benedetta Mennucci, Jacopo Tomasi, et al.Vincenzo Barone, Carles Curutchet, Modesto Orozco, F. Javier Luque posted to continuumsolvation software solvationmodel by sschurer on 2009-03-12 13:26:48 as along with 2 people goncalojustino Gershom
	Database of ligand-induced domain movements in enzymes. [My Copy] BMC structural biology, Vol. 9 (06 March 2009), 13. by Guoying Qi, Steven Hayward posted to database proteinflexibility proteinligandinteraction by sschurer on 2009-03-11 19:38:52 as along with 2 people and 1 group oteri kshameer structural_bioinformatics
	Comparison of Molecular Fingerprint Methods on the Basis of Biological Profile Data [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Andreas Steffen, Thierry Kogej, Christian Tyrchan, Ola Engkvist posted to bioprint bioprofile cheminformatics similarity similaritysearch virtualscreening by sschurer on 2009-03-04 17:47:00 as along with 1 person carlosjavierna
	ShaEP: Molecular Overlay Based on Shape and Electrostatic Potential [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 2. (23 February 2009), pp. 492-502. by Mikko J. Vainio, Santeri J. Puranen, Mark S. Johnson posted to electrostatics shapeoverlay software by sschurer on 2009-03-04 17:35:11 as along with 3 people and 1 group superpyrin ubcg08l sobolevnrm baker-group
	Characterization of Activity Landscapes Using 2D and 3D Similarity Methods: Consensus Activity Cliffs [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Jose L. Medina-Franco, Karina Martínez-Mayorga, Andreas Bender, et al.Ray M. Marín, Marc A. Giulianotti, Clemencia Pinilla, Richard A. Houghten posted to activitycliff activitylandscape consensusscoring sar similarity by sschurer on 2009-03-04 17:31:17 as along with 2 people carlosjavierna reyez
	De Novo Drug Design Using Multiobjective Evolutionary Graphs [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Christos A. Nicolaou, Joannis Apostolakis, Costas S. Pattichis posted to denovodesign drugdiscovery geneticalgorithm graphsearch multiobjective optimization pareto by sschurer on 2009-03-04 17:18:04 as along with 2 people and 1 group carlosjavierna oteri Structural Biology Group TorVergata
	Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity Data [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Sebastian G. Rohrer, Knut Baumann posted to decoydata muv pubchem virtualscreening by sschurer on 2009-03-04 17:10:48 as along with 1 person and 1 group oteri Structural Biology Group TorVergata
	Computational Fragment-Based Approach at PDB Scale by Protein Local Similarity [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Fabrice Moriaud, Olivia Doppelt-Azeroual, Laetitia Martin, et al.Ksenia Oguievetskaia, Kerstin Koch, Artem Vorotyntsev, Stewart A. Adcock, François Delfaud posted to bindingsites ligandhybridization pdbmining proteinligandinteraction proteinsitesimilarity proteinstructure by sschurer on 2009-03-04 16:22:37 as along with 1 person carlosjavierna
	Effect of Data Standardization on Chemical Clustering and Similarity Searching [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Chia-Wei Chu, John D. Holliday, Peter Willett posted to cheminformatics clustering datastandardization by sschurer on 2009-03-04 16:00:23 as along with 2 people reyez middledomain
	Gaining Insight into Off-Target Mediated Effects of Drug Candidates with a Comprehensive Systems Chemical Biology Analysis [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Josef Scheiber, Bin Chen, Mariusz Milik, et al.Sai C. Sukuru, Andreas Bender, Dmitri Mikhailov, Steven Whitebread, Jacques Hamon, Kamal Azzaoui, Laszlo Urban, Meir Glick, John W. Davies, Jeremy L. Jenkins posted to adversedrugreactions chemicalbiology drugdiscovery by sschurer on 2009-02-24 18:02:01 as along with 4 people zimbo1 jerome jbesnard reyez
	Building a new conceptual framework for receptor heteromers. [My Copy] Nature chemical biology, Vol. 5, No. 3. (March 2009), pp. 131-134. by Sergi Ferré, Ruben Baler, Michel Bouvier, et al.Marc G. Caron, Lakshmi A. Devi, Thierry Durroux, Kjell Fuxe, Susan R. George, Jonathan A. Javitch, Martin J. Lohse, Ken Mackie, Graeme Milligan, Kevin D. Pfleger, Jean-Philippe P. Pin, Nora D. Volkow, Maria Waldhoer, Amina S. Woods, Rafael Franco posted to gpcr receptorheteromers review by sschurer on 2009-02-19 20:44:47 as along with 1 person xdeupi

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review	29
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textmining	1
totalsynthesis	1
toxicology	1
triazenes	1
virtuallibrary	1
volumeoverlap	1
znbinding	1

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