Tag drug_design [at least 200 articles] Export

Recent papers classified by the tag drug_design.

	Blood–brain barrier permeability considerations for CNS-targeted compound library design [My Copy] Current Opinion in Chemical Biology, Vol. 12, No. 3. (June 2008), pp. 318-323. by Stephen A. Hitchcock posted to drug_design by jbesnard on 2009-11-03 11:14:32 as
	Recent Developments in Fragment-Based Drug Discovery [My Copy] Journal of Medicinal Chemistry, Vol. 51, No. 13. (1 July 2008), pp. 3661-3680. by Miles Congreve, Gianni Chessari, Dominic Tisi, Andrew J. Woodhead posted to review ligand_binding library drug_discovery drug_design by hmk on 2009-10-30 18:46:15 as along with 5 people and 1 group ubcg08l jerome higueruelo vaibhavdixit4 pslee Fragment Based Drug Discovery
	A Mapping of Drug Space from the Viewpoint of Small Molecule Metabolism [My Copy] PLoS Comput Biol, Vol. 5, No. 8. (21 August 2009), e1000474. by James C. Adams, Michael J. Keiser, Li Basuino, et al.Henry F. Chambers, Deok-Sun Lee, Olaf G. Wiest, Patricia C. Babbitt posted to informatics drug_design by sobolevnrm on 2009-10-29 13:59:18 as along with 8 people and 1 group nickolay klexa bdessailly pablocarb ptrobajo biomcgary reyez thomaskelder Orengo Group Journal Picks
	Concept-Based Semi-Automatic Classification of Drugs [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 8. (24 August 2009), pp. 1986-1992. by Harsha Gurulingappa, Corinna Kolářik, Martin Hofmann-Apitius, Juliane Fluck posted to ontology informatics drug_design bioinformatics by sobolevnrm on 2009-10-15 12:26:16 as along with 3 people anthropomorphism zimbo1 reyez
	Rational design of Tamiflu derivatives targeting at the open conformation of neuraminidase subtype 1 [My Copy] Journal of Molecular Graphics and Modelling, Vol. 28, No. 3. (11 October 2009), pp. 203-219. by Yan Li, Bingcheng Zhou, Renxiao Wang posted to open_conformation fragment_based drug_design by pmung on 2009-10-06 22:09:00 as
	Basic concepts of artificial neural network (ANN) modeling and its application in pharmaceutical research [My Copy] Journal of Pharmaceutical and Biomedical Analysis, Vol. 22, No. 5. (June 2000), pp. 717-727. by S. Agatonovic-Kustrin posted to neural_networks modeling drug_design by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-10-06 12:02:06 as
	Artificial neural networks for computer-based molecular design [My Copy] Progress in Biophysics and Molecular Biology, Vol. 70, No. 3. (November 1998), pp. 175-222. by G. Schneider posted to neural_networks modeling drug_design by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-10-06 11:59:25 as along with 1 person LamBras
	Chemical biology: Caught in the activation [My Copy] Nature, Vol. 461, No. 7263. (23 September 2009), pp. 484-485. by Yi Liu posted to structure protein_ligand drug_design by boris_aguilar on 2009-09-24 06:35:30 as along with 1 person alexknight
	Integrating scientific data for drug discovery and development using the Life Sciences Grid [My Copy] Expert Opinion on Drug Discovery, Vol. 4, No. 6. (June 2009), pp. 687-699. by Ernst R. Dow, James B. Hughes, Susie M. Stephens, Vaibhav A. Narayan, Richard W. Bishop posted to semantics life_science drug_discovery drug_development drug_design data_integration by joergkurtwegner to the group Drug-Design on 2009-09-03 19:05:55 as along with 3 people pekrau dullhunk nicklynch
	Competitive Workflow: novel software architecture for automating drug design. [My Copy] Current opinion in drug discovery & development, Vol. 10, No. 3. (May 2007), pp. 347-352. by J. Cartmell, D. Krstajic, D. E. Leahy posted to drug_design workflow by pekrau on 2009-08-27 15:01:51 as along with 1 person nicklynch
	Structural determinants for interaction of partial agonists with acetylcholine binding protein and neuronal alpha7 nicotinic acetylcholine receptor. [My Copy] The EMBO journal (20 August 2009) by Ryan E. Hibbs, Gerlind Sulzenbacher, Jianxin Shi, et al.Todd T. Talley, Sandrine Conrod, William R. Kem, Palmer Taylor, Pascale Marchot, Yves Bourne posted to nachr drug_design by barry to the group McCammon on 2009-08-24 19:50:19 as
	The intrinsic dynamics of enzymes plays a dominant role in determining the structural changes induced upon inhibitor binding [My Copy] Proceedings of the National Academy of Sciences, Vol. 106, No. 34. (25 August 2009), pp. 14349-14354. by Ahmet Bakan, Ivet Bahar posted to protein_mechanics protein_ligand drug_design by boris_aguilar on 2009-08-23 02:09:18 as along with 5 people and 1 group ahmetbakan apaydin anuragsethi jmccammon okapi McCammon
	Recent advances in computer-aided drug design [My Copy] Brief Bioinform, Vol. 10, No. 5. (1 September 2009), pp. 579-591. by Chun M. Song, Shen J. Lim, Joo C. Tong posted to review drug_design by apaydin on 2009-08-17 11:39:28 as along with 7 people and 1 group mtruksa npt11tpn abhishek_tiwari reyez operon kshameer phoenixzxl structural_bioinformatics
	Biochemical mechanisms of drug action: what does it take for success? [My Copy] Nat Rev Drug Discov, Vol. 3, No. 9. (September 2004), pp. 801-808. by David C. Swinney posted to review mechanisms kinetics drug_design by anwazo on 2009-08-12 11:10:41 as
	Principal component analysis on molecular descriptors as an alternative point of view in the search of new Hsp90 inhibitors. [My Copy] Computational biology and chemistry (23 July 2009) by Antonino Lauria, Mario Ippolito, Anna Maria M. Almerico posted to drug_design pca by barry on 2009-08-10 18:41:15 as
	Molecular Complexity and Its Impact on the Probability of Finding Leads for Drug Discovery [My Copy] Journal of Chemical Information and Computer Sciences, Vol. 41, No. 3. (1 May 2001), pp. 856-864. by Michael M. Hann, Andrew R. Leach, Gavin Harper posted to drug_design lead ligand_efficiency by JALumley on 2009-08-06 11:53:04 as along with 3 people and 1 group ubcg08l pslee middledomain Fragment Based Drug Discovery
	Think Twice: Understanding the High Potency of Bis(phenyl)methane Inhibitors of Thrombin [My Copy] Journal of Molecular Biology, Vol. 391, No. 3. (21 August 2009), pp. 552-564. by Bernhard Baum, Laveena Muley, Andreas Heine, Michael Smolinski, David Hangauer, Gerhard Klebe posted to drug_design by barry to the group structural_bioinformatics on 2009-07-30 18:41:22 as along with 1 group McCammon
	How do anti-mitotic drugs kill cancer cells? [My Copy] Journal of cell science, Vol. 122, No. Pt 15. (1 August 2009), pp. 2579-2585. by K. E. Gascoigne, S. S. Taylor posted to cancer drug_design mts review by barry to the group McCammon on 2009-07-26 08:59:34 as
	Computational fragment-based binding site identification by ligand competitive saturation. [My Copy] PLoS computational biology, Vol. 5, No. 7. (10 July 2009), e1000435. by Olgun Guvench, Alexander D. MacKerell posted to drug_design by barry to the group structural_bioinformatics on 2009-07-10 18:13:53 as along with 5 people and 1 group oteri NickFurnham higueruelo TRHvidsten riffraff McCammon
	Recent advances in computer-aided drug design. [My Copy] Briefings in bioinformatics (11 May 2009) by Chun Meng M. Song, Shen Jean J. Lim, Joo Chuan C. Tong posted to drug_design by nanonan on 2009-06-14 18:08:12 as along with 3 people and 2 groups klexa apaydin barry structural_bioinformatics McCammon
	Binding of Small-Molecule Ligands to Proteins: What You See Is Not Always What You Get [My Copy] Vol. 17, No. 4. (15 April 2009), pp. 489-498. by David L. Mobley, Ken A. Dill posted to drug_design review by barry to the group McCammon on 2009-06-09 21:35:25 as along with 2 people ibuch nanonan
	Structural genomics approach to drug discovery for Mycobacterium tuberculosis [My Copy] Current Opinion in Microbiology (28 May 2009) by Thomas R. Ioerger, James C. Sacchettini posted to drug_design pathogenesis structural_genomics by kiekyon on 2009-06-09 04:09:23 as along with 1 person neils
	FINDSITE<sup>LHM</sup>: A Threading-Based Approach to Ligand Homology Modeling [My Copy] PLoS Comput Biol, Vol. 5, No. 6. (5 June 2009), e1000405. by Michal Brylinski, Jeffrey Skolnick posted to drug_design by barry to the group structural_bioinformatics on 2009-06-05 20:51:15 as along with 6 people and 1 group phoenixzxl nickolay kshameer superpyrin reyez apaydin McCammon
	Drug discovery using chemical systems biology: identification of the protein-ligand binding network to explain the side effects of CETP inhibitors. [My Copy] PLoS computational biology, Vol. 5, No. 5. (15 May 2009), e1000387. by Li Xie, Jerry Li, Lei Xie, Philip E. Bourne posted to drug_design by barry on 2009-05-18 20:10:50 as along with 5 people and 1 group ubcg08l flbarroso jmccammon reyez dolchan McCammon
	Characterizing Loop Dynamics and Ligand Recognition in Human- and Avian-Type Influenza Neuraminidases via Generalized Born Molecular Dynamics and End-Point Free Energy Calculations [My Copy] Journal of the American Chemical Society, Vol. 0, No. 0. (0000) by Rommie E. Amaro, Xiaolin Cheng, Ivaylo Ivanov, Dong Xu, Andrew J. Mccammon posted to drug_design gb by onufriev on 2009-05-18 08:25:54 as along with 1 person zwang
	Trapping Moving Targets with Small Molecules [My Copy] Science, Vol. 324, No. 5924. (10 April 2009), pp. 213-215. by Gregory M. Lee, Charles S. Craik posted to docking drug_design molecular_dynamics by sobolevnrm to the group baker-group on 2009-05-08 12:26:49 as along with 6 people and 2 groups guhjy nanonan barry pablocarb Fortran friendpine structural_bioinformatics McCammon
	Docking for fragment inhibitors of AmpC beta-lactamase. [My Copy] Proceedings of the National Academy of Sciences of the United States of America, Vol. 106, No. 18. (5 May 2009), pp. 7455-7460. by D. G. Teotico, K. Babaoglu, G. J. Rocklin, R. S. Ferreira, A. M. Giannetti, B. K. Shoichet posted to docking drug_design protein-ligand_interactions by sobolevnrm to the group baker-group on 2009-05-07 13:00:37 as along with 1 person ubcg08l
	Synthetic analogues of fumagillin that inhibit angiogenesis and suppress tumour growth [My Copy] Nature, Vol. 348, No. 6301. (6 December 1990), pp. 555-557. by Donald Ingber, Takeshi Fujita, Shoji Kishimoto, et al.Katsuichi Sudo, Tsuneo Kanamaru, Harold Brem, Judah Folkman posted to cancer drug_design by sobolevnrm to the group baker-group on 2009-04-15 12:09:20 as
	Structural biology contributions to tyrosine kinase drug discovery [My Copy] Current Opinion in Cell Biology, Vol. 21, No. 2. (April 2009), pp. 280-287. by Sandra W. Cowan-Jacob, Henrik Möbitz, Doriano Fabbro posted to drug_design kinases review by barry to the group structural_bioinformatics on 2009-04-09 20:09:34 as along with 1 group McCammon
	The interplay of structural information and functional studies in kinase drug design: insights from BCR-Abl. [My Copy] Current opinion in cell biology, Vol. 21, No. 2. (April 2009), pp. 288-295. by M. J. Eck, P. W. Manley posted to drug_design kinases review by barry to the group structural_bioinformatics on 2009-04-09 19:57:53 as along with 1 group McCammon
	A kernel for the Tropical Disease Initiative [My Copy] Nat Biotech, Vol. 27, No. 4. (April 2009), pp. 320-321. by Leticia Orti, Rodrigo J. Carbajo, Ursula Pieper, et al.Narayanan Eswar, Stephen M. Maurer, Arti K. Rai, Ginger Taylor, Matthew H. Todd, Antonio Pineda-Lucena, Andrej Sali, Marc A. Marti-Renom posted to bioinformatics collaboration disease drug_design malaria open_source plasmodium portal software by pansapiens on 2009-04-08 04:17:51 as
	The Effect of a Peptide Helix Macrodipole on the pKa of an Asp Side Chain Carboxylate [My Copy] Journal of the American Chemical Society, Vol. 118, No. 48. (1 January 1996), pp. 12038-12044. by Hemant V. Joshi, Mark S. Meier posted to drug_design pka structure by boris_aguilar on 2009-03-31 23:05:26 as
	Efficient Drug Lead Discovery and Optimization [My Copy] Accounts of Chemical Research, Vol. 0, No. 0. (0000) by William L. Jorgensen posted to drug_design review by sobolevnrm to the group baker-group on 2009-03-28 16:14:28 as along with 6 people and 1 group nanonan tbinbal Thermaneutist jmccammon superpyrin sschurer McCammon
	Towards pharmacogenomics knowledge discovery with the semantic web. [My Copy] Briefings in bioinformatics, Vol. 10, No. 2. (24 March 2009), pp. 153-163. by Michel Dumontier, Natalia Villanueva-Rosales posted to drug_design informatics ontology by sobolevnrm to the group baker-group on 2009-03-27 11:55:59 as along with 5 people jfr druvus guhjy fgibson dullhunk
	Scaling the walls of discovery: using semantic metadata for integrative problem solving. [My Copy] Briefings in bioinformatics, Vol. 10, No. 2. (1 March 2009), pp. 164-176. by Maurice Manning, Amit Aggarwal, Kevin Gao, Greg Tucker-Kellogg posted to drug_design informatics ontology by sobolevnrm to the group baker-group on 2009-03-27 11:55:26 as along with 4 people jfr guhjy druvus dullhunk
	Finite element analysis of drug electrostatic diffusion: inhibition rate studies in N1 neuraminidase. [My Copy] Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing (2009), pp. 281-292. by Y. Cheng, M. J. Holst, J. A. McCammon posted to drug_design by oteri on 2009-03-15 22:50:13 as
	Chromatin remodeling: why it is important in cancer. [My Copy] Oncogene, Vol. 20, No. 24. (28 May 2001), pp. 2988-2990. by A. P. Wolffe posted to drug_design higher_order_chromatin by onufriev on 2009-03-08 01:18:23 as along with 1 person ilyashl
	Observation of a Short, Strong Hydrogen Bond in the Active Site of Hydroxynitrile Lyase from Hevea brasiliensis Explains a Large pKa Shift of the Catalytic Base Induced by the Reaction Intermediate [My Copy] J. Biol. Chem., Vol. 279, No. 5. (30 January 2004), pp. 3699-3707. by Gudrun R. Stranzl, Karl Gruber, Georg Steinkellner, Klaus Zangger, Helmut Schwab, Christoph Kratky posted to drug_design pka protein_ligand by boris_aguilar on 2009-02-12 01:59:01 as
	Dissecting the Electrostatic Interactions and pH-Dependent Activity of a Family 11 Glycosidase†,‡ [My Copy] Biochemistry, Vol. 40, No. 34. (2001), pp. 10115-10139. by Manish D. Joshi, Gary Sidhu, Jens E. Nielsen, Gary D. Brayer, Stephen G. Withers, Lawrence P. Mcintosh posted to drug_design pka protein_ligand by boris_aguilar on 2009-02-12 01:54:23 as
	A New Concept for the Mechanism of Action of Chymotrypsin: The Role of the Low-Barrier Hydrogen Bond† [My Copy] Biochemistry, Vol. 36, No. 15. (1 April 1997), pp. 4576-4584. by Constance S. Cassidy, Jing Lin, Perry A. Frey posted to drug_design pka protein_ligand by boris_aguilar on 2009-02-12 01:47:14 as
	NMR and X-ray Evidence That the HIV Protease Catalytic Aspartyl Groups Are Protonated in the Complex Formed by the Protease and a Non-Peptide Cyclic Urea-Based Inhibitor [My Copy] Journal of the American Chemical Society, Vol. 116, No. 23. (1 November 1994), pp. 10791-10792. by Toshimasa Yamazaki, Linda K. Nicholson, Paul Wingfield, et al.Stephen J. Stahl, Joshua D. Kaufman, Charles J. Eyermann, Nicholas C. Hodge, Patrick Y. Lam, D. A. Torchia, posted to drug_design pka protein_ligand by boris_aguilar on 2009-02-12 01:41:22 as
	Dissection of the pH Dependence of Inhibitor Binding Energetics for an Aspartic Protease: Direct Measurement of the Protonation States of the Catalytic Aspartic Acid Residues†,‡ [My Copy] Biochemistry, Vol. 36, No. 51. (1 December 1997), pp. 16166-16172. by Dong Xie, Sergei Gulnik, Laura Collins, Elena Gustchina, Leonid Suvorov, John W. Erickson posted to drug_design pka protein_ligand by boris_aguilar on 2009-02-12 01:33:20 as
	Automated docking and the search for HIV protease inhibitors. [My Copy] SAR QSAR Environ Res, Vol. 8, No. 3-4. (1998), pp. 273-285. by A. J. Olson, D. S. Goodsell posted to docking drug_design qsar by oteri on 2009-02-03 17:58:13 as along with 1 person and 2 groups sangeetha Bioinformatics insilicodrug
	Novel Indazole Non-Nucleoside Reverse Transcriptase Inhibitors Using Molecular Hybridization Based on Crystallographic Overlays† [My Copy] Journal of Medicinal Chemistry, Vol. 0, No. 0. (0000) by Lyn H. Jones, Gill Allan, Oscar Barba, et al.Catherine Burt, Romuald Corbau, Thomas Dupont, Thorsten Knöchel, Steve Irving, Donald S. Middleton, Charles E. Mowbray, Manos Perros, Heather Ringrose, Nigel A. Swain, Robert Webster, Mike Westby, Chris Phillips posted to docking drug_design by oteri to the group Structural Biology Group TorVergata on 2009-01-30 10:44:48 as
	Discovery of (2S,4R)-1-(2-Aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic Acid Hydrochloride (GAP-134)13, an Orally Active Small Molecule Gap-Junction Modifier for the Treatment of Atrial Fibrillation [My Copy] Journal of Medicinal Chemistry, Vol. 0, No. 0. (0000) by John A. Butera, Bjarne D. Larsen, James K. Hennan, et al.Edward Kerns, Li Di, Asaf Alimardanov, Robert E. Swillo, Gwen A. Morgan, Kun Liu, Qiang Wang, Eric I. Rossman, Rayomand Unwalla, Leonard Mcdonald, Christine Huselton, Jørgen S. Petersen posted to docking drug_design by oteri to the group Structural Biology Group TorVergata on 2009-01-30 10:41:06 as
	Derivatives of 5-Nitro-furan-2-carboxylic Acid Carbamoylmethyl Ester Inhibit RNase H Activity Associated with HIV-1 Reverse Transcriptase [My Copy] Journal of Medicinal Chemistry, Vol. 0, No. 0. (0000) by Hideyoshi Fuji, Emiko Urano, Yuko Futahashi, et al.Makiko Hamatake, Junko Tatsumi, Tyuji Hoshino, Yuko Morikawa, Naoki Yamamoto, Jun Komano posted to docking drug_design by oteri to the group Structural Biology Group TorVergata on 2009-01-30 10:39:35 as
	Relative contributions of desolvation, inter- and intramolecular interactions to binding affinity in protein kinase systems [My Copy] Journal of Computational Chemistry, Vol. 26, No. 7. (2005), pp. 668-681. by Peter A. Sims, Chung F. Wong, Danka Vuga, Andrew J. Mccammon, Bartholomew M. Sefton posted to drug_design pka protein_ligand by boris_aguilar on 2009-01-28 00:16:53 as
	Charge optimization of the interface between protein kinases and their ligands. [My Copy] Journal of computational chemistry, Vol. 25, No. 11. (August 2004), pp. 1416-1429. by P. A. Sims, C. F. Wong, J. A. McCammon posted to drug_design pka protein_ligand by boris_aguilar on 2009-01-28 00:14:26 as along with 1 person dfgreen
	Mutational analysis and protein engineering of receptor-binding determinants in human placental lactogen [My Copy] J. Biol. Chem., Vol. 266, No. 17. (15 June 1991), pp. 10982-10988. by H. B. Lowman, B. C. Cunningham, J. A. Wells posted to drug_design pka protein_ligand by boris_aguilar on 2009-01-28 00:10:32 as
	Design of improved protein inhibitors of HIV-1 cell entry: Optimization of electrostatic interactions at the binding interface. [My Copy] Proteins, Vol. 60, No. 4. (1 September 2005), pp. 644-657. by D. F. Green, B. Tidor posted to drug_design pka protein_ligand by boris_aguilar on 2009-01-28 00:04:34 as along with 1 person dfgreen

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nanotech	58
pka	40
review	38
ccne	36
docking	33
protein_ligand	30
cancer	27
structure	17
eg5	15
kinesin	15
ligand	12
molecular_motors	12
protein_structure	11
sccne	11
biomembranes	10
ultrasound	10
monastrol	9
protein-protein	9
protein_dynamics	9
bioinformatics	8
imaging	8
protein-ligand_interactions	8
selective_binding	8
cytoskeleton	7
hiv	7
targets	7
free_energy	6
informatics	6
inhibitor_design	6
kinases	6
md_simulation	6
nucleic_acids	6
open_source	6
solvation	6
data	5
ontology	5
alternatives	4
cheminformatics	4
chemogenomics	4
computational_chemistry	4
dna	4
electrostatics	4
emulsions	4
ftsz	4
hivpr	4
kubinyi	4
modeling	4
neural_networks	4
pharma_issue	4
tubulin	4
virology	4
wet_lab	4
adaptation	3
bioinf_methods	3
cell_cycle_inhibitors	3
decision_trees	3
drug_discovery	3
high_throughput_screening	3
kinetics	3
misc	3
mitosis	3
mm-pbsa	3
protein_sequence	3
validation	3
3d	2
apbs	2
computer_based	2
data_integration	2
database	2
drug_development	2
gb	2
higher_order_chromatin	2
hiv_rt	2
insilico_design	2
life_science	2
molecular_dynamics	2
molecular_simulation	2
mts	2
nachr	2
personalized_medicine	2
protein	2
protein-membrane_interactions	2
protein_mechanics	2
refinement	2
resistance	2
rna_polymerase	2
semantics	2
01	1
binding_mode	1
collaboration	1
disease	1
diss	1
drug_similarity	1
fragment_based	1
fragment_based_screening	1
malaria	1
mutations	1
protein-folding	1
virtuell_screening	1
workflow	1

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