Tag drug-design [126 articles] Export

Recent papers classified by the tag drug-design.

	Predicting new molecular targets for known drugs [My Copy] Nature, Vol. 462, No. 7270. (01 November 2009), pp. 175-181. by Michael J. Keiser, Vincent Setola, John J. Irwin, et al.Christian Laggner, Atheir I. Abbas, Sandra J. Hufeisen, Niels H. Jensen, Michael B. Kuijer, Roberto C. Matos, Thuy B. Tran, Ryan Whaley, Richard A. Glennon, Jerome Hert, Kelan L. H. Thomas, Douglas D. Edwards, Brian K. Shoichet, Bryan L. Roth posted to drug-design by flbarroso on 2009-11-29 01:32:39 as along with 15 people and 1 group venancio okapi ahmetbakan zufar pablocarb zwang TRHvidsten phoenixzxl qshao Yanno mnishimu tmmurali sjcockell seb1 abhishek_tiwari Journal picks
	Systems biology in pharmacogenomic research: the way to personalized prescribing? [My Copy] Pharmacogenomics, Vol. 10, No. 6. (June 2009), pp. 971-981. by Ellen S. Koster, Andrei S. Rodin, Jan A. Raaijmakers, Anke-Hilse H. Maitland-van der Zee posted to system_biology drug-design by flbarroso on 2009-11-25 11:39:50 as
	Predicting drug side-effects by chemical systems biology. [My Copy] Genome biology, Vol. 10, No. 9. (2009), 238. by Nicholas P. Tatonetti, Tianyun Liu, Russ B. Altman posted to system_biology drug-design by flbarroso on 2009-11-25 11:39:30 as along with 4 people Yanno peterli abhishek_tiwari biomcgary
	Estimating the cost of new drug development: is it really 802 million dollars? [My Copy] Health affairs (Project Hope), Vol. 25, No. 2. (r 2006), pp. 420-428. by Christopher P. Adams, Van V. Brantner posted to drug-discovery drug-design by sjcockell on 2009-11-05 15:39:31 as
	Computer-aided design of functional protein interactions [My Copy] Nature Chemical Biology, Vol. 5, No. 11. (19 October 2009), pp. 797-807. by Daniel J. Mandell, Tanja Kortemme posted to protein-protein drug-design by flbarroso on 2009-11-03 20:48:21 as along with 3 people and 2 groups robertrentzsch cchang pablocarb Orengo Group Journal Picks Chang group
	Protein\|[ndash]\|protein interactions: Making drug design second nature [My Copy] Nature Chemistry, Vol. 1, No. 8. (01 November 2009), pp. 596-597. by Dan L. Sackett, David Sept posted to protein-protein drug-design by flbarroso on 2009-10-23 13:48:55 as along with 1 person renatomilani
	Identification of dynamic structural domains in proteins, analysis of local bond flexibility and application for interpretation of NMR experiments [My Copy] Molecular Simulation (2009) by Maria Stepanova posted to protein_g prion_proteins nmr_experiments nmr md flexibility drug-design bioinformatics by flbarroso on 2009-09-26 05:01:07 as
	Drug Target Identification Using Side-Effect Similarity [My Copy] Science, Vol. 321, No. 5886. (11 July 2008), pp. 263-266. by Monica Campillos, Michael Kuhn, Anne-Claude Gavin, Lars J. Jensen, Peer Bork posted to drug-design by npt11tpn on 2009-09-06 11:52:40 as along with 17 people anthropomorphism mitko mingzhi TRHvidsten dullhunk jfr zimbo1 bpcusack jmuhlich aheilbut larsjuhljensen tmmurali askrajiv reyez roys ajaymalik raiyar
	Medicinal chemistry strategies in follow-on drug discovery [My Copy] Drug Discovery Today, Vol. 14, No. 9-10. (May 2009), pp. 516-522. by Hongyu Zhao, Zongru Guo posted to reviews drug-design by flbarroso on 2009-08-30 03:25:48 as
	Structure-Based Identification of Small Molecule Binding Sites Using a Free Energy Model [My Copy] Journal of Chemical Information and Modeling, Vol. 46, No. 6. (1 November 2006), pp. 2631-2637. by Ryan G. Coleman, Anna C. Salzberg, Alan C. Cheng posted to free_energy drug-design by flbarroso on 2009-08-16 20:33:27 as along with 3 people and 1 group caporaso cjeans tjimenez biomedical-nlp
	Structure-based maximal affinity model predicts small-molecule druggability [My Copy] Nat Biotech, Vol. 25, No. 1. (08 January 2007), pp. 71-75. by Alan C. Cheng, Ryan G. Coleman, Kathleen T. Smyth, et al.Qing Cao, Patricia Soulard, Daniel R. Caffrey, Anna C. Salzberg, Enoch S. Huang posted to drug-design by flbarroso on 2009-08-16 20:32:29 as along with 9 people mingzhi phoenixzxl ubcg08l sschurer ucbcjbm jerome yeastyboy willpitt higueruelo
	Ligand Depot: a data warehouse for ligands bound to macromolecules [My Copy] Bioinformatics, Vol. 20, No. 13. (1 September 2004), pp. 2153-2155. by Zukang Feng, Li Chen, Himabindu Maddula, et al.Ozgur Akcan, Rose Oughtred, Helen M. Berman, John Westbrook posted to protein drug-design database bioinformatics by flbarroso on 2009-08-16 20:25:28 as along with 5 people reyez BragilMassoud nachtalp bicko nickolay
	Epik: a software program for pK prediction and protonation state generation for drug-like molecules [My Copy] Journal of Computer-Aided Molecular Design, Vol. 21, No. 12. (1 December 2007), pp. 681-691. by John Shelley, Anuradha Cholleti, Leah Frye, Jeremy Greenwood, Mathew Timlin, Makoto Uchimaya posted to titration pka drug-design by flbarroso on 2009-08-15 00:48:12 as
	Finding better protein engineering strategies [My Copy] Nat Chem Biol, Vol. 5, No. 8. (August 2009), pp. 526-529. by Romas J. Kazlauskas, Uwe T. Bornscheuer posted to drug-design enzyme protein by flbarroso on 2009-07-29 17:34:13 as along with 1 person qbin1304
	Design, docking studies and molecular dynamics of new potential selective inhibitors of <i>Plasmodium falciparum</i> serine hydroxymethyltransferase [My Copy] Molecular Simulation (2009) by Manuela L. da Silva, Arlan da Silva Gonçalves, Paulo Ricardo Batista, José D. Figueroa-Villar, Pedro G. Pascutti, Tanos C. França posted to docking drug-design md transferases by flbarroso on 2009-07-28 22:26:44 as
	Resources for integrative systems biology: from data through databases to networks and dynamic system models. [My Copy] Briefings in bioinformatics, Vol. 7, No. 4. (December 2006), pp. 318-330. by Aylwin Ng, Borisas Bursteinas, Qiong Gao, Ewan Mollison, Marketa Zvelebil posted to drug-design system_biology by flbarroso on 2009-07-28 16:50:22 as along with 5 people irenas jfr balajis cjeans daed
	Experimental approaches to evaluate the thermodynamics of protein-drug interactions. [My Copy] Current drug targets, Vol. 9, No. 12. (December 2008), pp. 1071-1076. by W. F. de Azevedo, R. Dias posted to binding drug-design thermodynamics by flbarroso on 2009-07-21 19:08:16 as
	Computational methods for calculation of ligand-binding affinity. [My Copy] Current drug targets, Vol. 9, No. 12. (December 2008), pp. 1031-1039. by W. F. de Azevedo, R. Dias posted to binding drug-design protein-drug by flbarroso on 2009-07-21 19:05:50 as
	CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields [My Copy] Journal of Computational Chemistry, Vol. 9999, No. 9999. (2 July 2009), NA. by K. Vanommeslaeghe, E. Hatcher, C. Acharya, et al.S. Kundu, S. Zhong, J. Shim, E. Darian, O. Guvench, P. Lopes, I. Vorobyov, A. D. Mackerell posted to drug-design force-fields modeling by flbarroso on 2009-07-17 19:53:19 as
	Genomes2Drugs: identifies target proteins and lead drugs from proteome data. [My Copy] PloS one, Vol. 4, No. 7. (10 July 2009), e6195. by David Toomey, Heinrich C. Hoppe, Marian P. Brennan, Kevin B. Nolan, Anthony J. Chubb posted to drug-design proteomics by sjcockell on 2009-07-16 09:33:11 as along with 3 people bertelsen guhjy brianb
	‘Metabolite-likeness’ as a criterion in the design and selection of pharmaceutical drug libraries [My Copy] Drug Discovery Today, Vol. 14, No. 1-2. (28 January 2009), pp. 31-40. by P. Dobson, Y. Patel, D. Kell posted to drug-design metabolites by massivemayhem on 2009-07-15 14:40:26 as along with 9 people mingzhi richardbickerton vpenelle jmuhlich lptolik pauldobson sschurer egonw dullhunk
	Calculation of Cyclodextrin Binding Affinities: Energy, Entropy, and Implications for Drug Design [My Copy] Biophysical Journal, Vol. 87, No. 5. (1 November 2004), pp. 3035-3049. by W. Chen, C. Chang, M. Gilson posted to binding cyclodextrin drug-design entropy by flbarroso on 2009-07-15 03:49:50 as along with 2 people and 1 group arlam dmobley Chang group
	Computational approaches to molecular recognition [My Copy] Current Opinion in Chemical Biology, Vol. 1, No. 4. (December 1997), pp. 449-457. by M. Lamb posted to drug-design by flbarroso on 2009-07-15 01:12:20 as
	[20] Use of molecular dynamics and free energy perturbation calculations in anti-human immunodeficiency virus drug design [My Copy] In Retroviral proteases, Vol. 241 (1994), pp. 370-384. by M. Mccarrick, P. Kollman posted to drug-design free_energy md by flbarroso on 2009-07-15 01:11:32 as
	[23] Molecular mechanics and dynamics in protein design [My Copy] In Recombinant DNA Part E, Vol. 154 (1987), pp. 430-449. by P. Kollman, W. Vangunsteren posted to drug-design protein by flbarroso on 2009-07-15 00:47:21 as
	Molecular dynamics simulations of proteins and peptides: from folding to drug design. [My Copy] Current protein & peptide science, Vol. 9, No. 2. (April 2008), pp. 181-196. by G. Morra, M. Meli, G. Colombo posted to binding drug-design folding md peptide by flbarroso on 2009-07-14 04:01:55 as
	Drug Discovery and Natural Products: End of an Era or an Endless Frontier? [My Copy] Science, Vol. 325, No. 5937. (10 July 2009), pp. 161-165. by Jesse W. H. Li, John C. Vederas posted to drug-design by flbarroso on 2009-07-10 04:10:40 as along with 6 people chemnerd1 Yanno guhjy richardbickerton reyez TRHvidsten
	QXP: powerful, rapid computer algorithms for structure-based drug design. [My Copy] J Comput Aided Mol Des, Vol. 11, No. 4. (July 1997), pp. 333-344. by C. McMartin, R. S. Bohacek posted to drug-design by flbarroso on 2009-06-28 00:05:01 as along with 2 people and 1 group oteri BragilMassoud Structural Biology Group TorVergata
	Combining docking and molecular dynamic simulations in drug design. [My Copy] Med Res Rev (6 June 2006) by Hernán Alonso, Andrey A A. Bliznyuk, Jill E E. Gready posted to docking drug-design md by flbarroso on 2009-06-28 00:04:18 as along with 8 people and 2 groups karinaecomp hryk oteri A_Coletta_Thesis aqeel yongzhao kazemi LamBras Structural Biology Group TorVergata TSRI_MGL
	Molecular modeling of hydration in drug design. [My Copy] Current opinion in drug discovery & development, Vol. 10, No. 3. (May 2007), pp. 275-280. by R. L. Mancera posted to drug-design modeling solvation by flbarroso on 2009-06-27 23:59:08 as along with 2 people and 1 group oteri superpyrin Structural Biology Group TorVergata
	Ranking poses in structure-based lead discovery and optimization: current trends in scoring function development. [My Copy] Current opinion in drug discovery & development, Vol. 10, No. 3. (May 2007), pp. 308-315. by Ramkumar Rajamani, Andrew C. Good posted to drug-design by flbarroso on 2009-06-27 23:58:16 as along with 1 person nickolay
	Predictive QSAR modeling workflow, model applicability domains, and virtual screening. [My Copy] Current pharmaceutical design, Vol. 13, No. 34. (2007), pp. 3494-3504. by A. Tropsha, A. Golbraikh posted to drug-design qsar by flbarroso on 2009-06-27 23:57:58 as
	From drug target to leads--sketching a physicochemical pathway for lead molecule design in silico. [My Copy] Current pharmaceutical design, Vol. 13, No. 34. (2007), pp. 3454-3470. by S. A. Shaikh, T. Jain, G. Sandhu, N. Latha, B. Jayaram posted to drug-design by flbarroso on 2009-06-27 23:57:23 as
	Informatics and modeling challenges in fragment-based drug discovery. [My Copy] Current opinion in drug discovery & development, Vol. 10, No. 3. (May 2007), pp. 289-297. by R. E. Hubbard, I. Chen, B. Davis posted to bioinformatics drug-design by flbarroso on 2009-06-27 23:56:48 as
	AMMOS: Automated Molecular Mechanics Optimization tool for in silico Screening [My Copy] BMC Bioinformatics, Vol. 9, No. 1. (2008) by Tania Pencheva, David Lagorce, Ilza Pajeva, Bruno Villoutreix, Maria Miteva posted to bioinformatics drug-design by flbarroso on 2009-06-27 23:56:33 as along with 2 people pengchy neils
	PDTD: a web-accessible protein database for drug target identification [My Copy] BMC Bioinformatics, Vol. 9 (19 February 2008), 104. by Zhenting Gao, Honglin Li, Hailei Zhang, et al.Xiaofeng Liu, Ling Kang, Xiaomin Luo, Weiliang Zhu, Kaixian Chen, Xicheng Wang, Hualiang Jiang posted to database drug-design by flbarroso on 2009-06-27 23:55:36 as along with 3 people guhjy gemmalholliday ajaymalik
	Ligand-protein docking: cancer research at the interface between biology and chemistry. [My Copy] Current medicinal chemistry, Vol. 10, No. 9. (May 2003), pp. 763-767. by R. C. Glen, S. C. Allen posted to cancer docking drug-design by flbarroso on 2009-06-27 23:52:14 as
	Lead discovery using molecular docking. [My Copy] Curr Opin Chem Biol, Vol. 6, No. 4. (August 2002), pp. 439-446. by B. K. Shoichet, S. L. McGovern, B. Wei, J. J. Irwin posted to docking drug-design by flbarroso on 2009-06-27 23:51:46 as along with 4 people and 2 groups apaydin marcius blackbart massivemayhem BioinfoCIPF SGU-CIPF
	Importance of molecular computer modeling in anticancer drug development. [My Copy] Journal of B.U.ON. : official journal of the Balkan Union of Oncology, Vol. 12 Suppl 1 (September 2007) by G. D. Geromichalos posted to drug-design by flbarroso on 2009-06-27 23:50:19 as along with 1 person allmensch
	Thematic review series: Systems Biology Approaches to Metabolic and Cardiovascular Disorders. Reverse engineering gene networks to identify key drivers of complex disease phenotypes [My Copy] J. Lipid Res., Vol. 47, No. 12. (1 December 2006), pp. 2601-2613. by Eric E. Schadt, Pek Y. Lum posted to drug-design system_biology by flbarroso on 2009-06-27 23:49:30 as along with 4 people and 1 group jfr giovanni jo_davies ptrobajo GeschwindLab
	Moving toward a system genetics view of disease. [My Copy] Mamm Genome (26 July 2007) by Solveig K. Sieberts, Eric E. Schadt posted to drug-design system_biology by flbarroso on 2009-06-27 23:49:14 as along with 7 people and 2 groups daforerog roys guhjy dchughes jo_davies lp2 raiyar G4ID Genetics-of-Gambling
	Network pharmacology: the next paradigm in drug discovery [My Copy] Nat Chem Biol, Vol. 4, No. 11. (November 2008), pp. 682-690. by Andrew L. Hopkins posted to drug-design system_biology by flbarroso on 2009-06-27 23:48:58 as along with 7 people michaelbarton sg45653 richardbickerton Yanno bicko ramensky jerome
	What does systems biology mean for drug development? [My Copy] Current medicinal chemistry, Vol. 15, No. 15. (2008), pp. 1520-1528. by André Schrattenholz, Vukić Soskić posted to drug-design system_biology by flbarroso on 2009-06-27 23:48:26 as along with 1 person bertelsen
	Systems biology in drug discovery. [My Copy] Nature biotechnology, Vol. 22, No. 10. (October 2004), pp. 1253-1259. by E. C. Butcher, E. L. Berg, E. J. Kunkel posted to drug-design system_biology by flbarroso on 2009-06-27 23:46:15 as along with 9 people and 4 groups ubcg08l dlobo Yanno rhem1224 tny karthikram mingzhi maburkitt kengg GEB TCR_Signaling Neoscientists SysbioMPI-TCells
	The application of systems biology to drug discovery. [My Copy] Current opinion in chemical biology In Next-generation therapeutics, Vol. 10, No. 4. (August 2006), pp. 294-302. by C. R. Cho, M. Labow, M. Reinhardt, J. van Oostrum, M. C. Peitsch posted to drug-design system_biology by flbarroso on 2009-06-27 23:45:59 as along with 2 people tardigrade maburkitt
	Virtual screening in drug discovery -- a computational perspective. [My Copy] Current protein & peptide science, Vol. 8, No. 4. (August 2007), pp. 329-351. by A. S. Reddy, S. P. Pati, P. P. Kumar, H. N. Pradeep, G. N. Sastry posted to drug-design by flbarroso on 2009-06-27 23:45:35 as along with 1 person tjimenez
	Ligand docking and structure-based virtual screening in drug discovery. [My Copy] Current topics in medicinal chemistry, Vol. 7, No. 10. (2007), pp. 1006-1014. by C. N. Cavasotto, A. J. Orry posted to docking drug-design by flbarroso on 2009-06-27 23:45:15 as
	Free resources to assist structure-based virtual ligand screening experiments. [My Copy] Current protein & peptide science, Vol. 8, No. 4. (August 2007), pp. 381-411. by B. O. Villoutreix, N. Renault, D. Lagorce, O. Sperandio, M. Montes, M. A. Miteva posted to drug-design by flbarroso on 2009-06-27 23:44:53 as
	Computer-aided drug discovery and development (CADDD): In silico-chemico-biological approach [My Copy] Chemico-Biological Interactions In Frontiers of Pharmacology and Toxicology, Vol. 171, No. 2. (30 January 2008), pp. 165-176. by I. M. Kapetanovic posted to drug-design by flbarroso on 2009-06-27 23:44:32 as along with 1 person nicklynch
	The impact of systems biology and biosimulation on drug discovery and development. [My Copy] Molecular bioSystems, Vol. 2, No. 6-7. (June 2006), pp. 288-291. by S. Michelson posted to drug-design system_biology by flbarroso on 2009-06-27 23:43:36 as

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minor-proposal	52
comps	44
druggability	38
system_biology	18
protein	17
screening	16
structural-biology	12
bioinformatics	11
database	10
docking	9
binding	7
data-mining	6
protein-protein	6
md	5
high-throughput	4
pdb	4
peptides	4
biology	3
drug-discovery	3
interaction	3
rev_ref	3
cs	2
enzyme	2
flexibility	2
fragments	2
free_energy	2
hiv	2
major-proposal	2
modeling	2
optimization	2
pka	2
structure-classification	2
biophysics	1
ca	1
calcium-binding	1
calorimetry	1
cancer	1
channel	1
chemistry	1
computational	1
cyclodextrin	1
desolvation	1
domains	1
drug-development	1
drug-repurposing	1
e-therapeutics	1
electrostatic	1
electrostatic-complementarity	1
entropy	1
experimental	1
folding	1
force-fields	1
frameworks	1
histidine	1
imatinib	1
inhibitors	1
intermolecular-forces	1
kinases	1
ligand	1
metabolites	1
nmr	1
nmr_experiments	1
ondex	1
peptide	1
pharmacophore	1
prion_proteins	1
protein-analysis	1
protein-drug	1
protein_g	1
proteomics	1
qsar	1
review	1
reviews	1
small-molecule	1
solvation	1
structure	1
tautomerism	1
thermodynamics	1
titration	1
transferases	1
water	1
x-ray	1

Tag drug-design [126 articles] Export

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