npt11tpn's library 633 articles Export

	Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function [My Copy] Journal of Computational Chemistry, Vol. 19, No. 14. (6 January 1998), pp. 1639-1662. by Garrett M. Morris, David S. Goodsell, Robert S. Halliday, et al.Ruth Huey, William E. Hart, Richard K. Belew, Arthur J. Olson posted to virtual-screening method by npt11tpn on 2009-09-09 07:56:19 as along with 22 people and 2 groups nickolay jamalex joule lna Lombardo_7 karinaecomp oteri A_Coletta_Thesis arlam dgruiz nachtalp P2324548 yongzhao peprovy tovrstra papatonyhill schlauchi carlescorbi middledomain LamBras andreramme UVA_mag_res Chang group TSRI_MGL
	Efficient docking of peptides to proteins without prior knowledge of the binding site. [My Copy] Protein science : a publication of the Protein Society. , Vol. 11, No. 7. (July 2002), pp. 1729-1737. by Csaba Hetényi, David van der Spoel posted to virtual-screening by npt11tpn on 2009-09-09 07:54:23 as along with 3 people and 2 groups oteri yongzhao rguenther Structural Biology Group TorVergata TSRI_MGL
	VALIDATE: A New Method for the Receptor-Based Prediction of Binding Affinities of Novel Ligands [My Copy] Journal of the American Chemical Society, Vol. 118, No. 16. (1 January 1996), pp. 3959-3969. by Richard D. Head, Mark L. Smythe, Tudor I. Oprea, Chris L. Waller, Stuart M. Green, Garland R. Marshall posted to virtual-screening scoring molecular-design method by npt11tpn on 2009-09-09 07:34:10 as along with 1 person nickolay
	Don't just howl with rage. Try an idea that does away with banks altogether \| Jonathan Freedland \| Comment is free \| The Guardian [My Copy] posted to finance by npt11tpn on 2009-09-06 16:18:24 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
	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 virtual-screening review by npt11tpn on 2009-09-06 11:51:48 as along with 7 people and 1 group mtruksa abhishek_tiwari reyez apaydin operon kshameer phoenixzxl structural_bioinformatics
	Structure-based discovery of β2-adrenergic receptor ligands [My Copy] Proceedings of the National Academy of Sciences, Vol. 106, No. 16. (21 April 2009), pp. 6843-6848. by Peter Kolb, Daniel M. Rosenbaum, John J. Irwin, Juan J. Fung, Brian K. Kobilka, Brian K. Shoichet posted to virtual-screening example by npt11tpn on 2009-09-06 11:50:30 as along with 2 people arnaucordomi reyez
	SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules [My Copy] Journal of Chemical Information and Computer Sciences, Vol. 28, No. 1. (1 February 1988), pp. 31-36. by David Weininger posted to chemoinformatics by npt11tpn on 2009-09-06 11:48:01 as along with 6 people egonw mkayala nanonan higueruelo schwartzjmc LamBras
	Chemical space navigation in lead discovery [My Copy] Current Opinion in Chemical Biology, Vol. 6, No. 3. (1 June 2002), pp. 384-389. by T. Oprea posted to chemical-space by npt11tpn on 2009-09-06 11:44:19 as along with 2 people Scis0000002 LamBras
	Q: a molecular dynamics program for free energy calculations and empirical valence bond simulations in biomolecular systems. [My Copy] Journal of molecular graphics & modelling, Vol. 16, No. 4-6. (c 1998) by J. Marelius, K. Kolmodin, I. Feierberg, J. Aqvist posted to scoring method by npt11tpn on 2009-09-06 11:43:27 as along with 1 person LamBras
	Virtual screening and fast automated docking methods [My Copy] Drug Discovery Today, Vol. 7 (January 2002), pp. 64-70. by G. Schneider posted to virtual-screening review by npt11tpn on 2009-09-06 11:42:35 as along with 1 person LamBras
	SURFNET: A program for visualizing molecular surfaces, cavities, and intermolecular interactions [My Copy] Journal of Molecular Graphics, Vol. 13, No. 5. (October 1995), pp. 323-330. by R. Laskowski posted to computational-chemistry by npt11tpn on 2009-09-06 11:40:41 as
	Cavity search: An algorithm for the isolation and display of cavity-like binding regions [My Copy] Journal of Computer-Aided Molecular Design, Vol. 4, No. 4. (1 December 1990), pp. 337-354. by Chris M. W. Ho, Garland R. Marshall posted to method de-novo-ligand-design by npt11tpn on 2009-09-06 11:39:48 as
	DBMAKER: A set of programs to generate three-dimensional databases based upon user-specified criteria [My Copy] Journal of Computer-Aided Molecular Design, Vol. 9, No. 1. (1 February 1995), pp. 65-86. by Chris M. W. Ho, Garland R. Marshall posted to method de-novo-ligand-design by npt11tpn on 2009-09-06 11:38:42 as
	FOUNDATION: A program to retrieve all possible structures containing a user-defined minimum number of matching query elements from three-dimensional databases [My Copy] Journal of Computer-Aided Molecular Design, Vol. 7, No. 1. (1 February 1993), pp. 3-22. by Chris M. W. Ho, Garland R. Marshall posted to method de-novo-ligand-design by npt11tpn on 2009-09-06 11:36:45 as
	Receptor-based prediction of binding affinities [My Copy] Perspectives in Drug Discovery and Design, Vol. 9-11, No. 0. (1 January 1998), pp. 35-61. by Tudor I. Oprea, Garland R. Marshall posted to scoring method de-novo-ligand-design by npt11tpn on 2009-09-06 11:35:54 as
	SPLICE: A program to assemble partial query solutions from three-dimensional database searches into novel ligands [My Copy] Journal of Computer-Aided Molecular Design, Vol. 7, No. 6. (1 December 1993), pp. 623-647. by Chris M. W. Ho, Garland R. Marshall posted to method de-novo-ligand-design by npt11tpn on 2009-09-06 11:35:00 as
	Computer-based de novo design of drug-like molecules [My Copy] Nat Rev Drug Discov, Vol. 4, No. 8. (01 August 2005), pp. 649-663. by Gisbert Schneider, Uli Fechner posted to review de-novo-ligand-design by npt11tpn on 2009-09-04 10:34:47 as along with 3 people lillekatt peprovy girschick
	Virtual Screening for Bioactive Molecules by Evolutionary De Novo Design13 [My Copy] Angewandte Chemie, Vol. 39, No. 22. (2000), pp. 4130-4133. by Gisbert Schneider, Odile Clément-Chomienne, Laurence Hilfiger, et al.Petra Schneider, Stefan Kirsch, Hans-Joachim Böhm, Werner Neidhart posted to method de-novo-ligand-design by npt11tpn on 2009-09-04 10:33:01 as
	Structure-Based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein−Ligand Affinity [My Copy] Journal of Medicinal Chemistry, Vol. 48, No. 13. (1 June 2005), pp. 4332-4345. by Nicolas Foloppe, Lisa M. Fisher, Rob Howes, et al.Peter Kierstan, Andrew Potter, Alan G. S. Robertson, Allan E. Surgenor posted to virtual-screening example by npt11tpn on 2009-09-03 13:53:56 as
	LEA3D: A Computer-Aided Ligand Design for Structure-Based Drug Design [My Copy] Journal of Medicinal Chemistry, Vol. 48, No. 7. (1 April 2005), pp. 2457-2468. by Dominique Douguet, Helene Munier-Lehmann, Gilles Labesse, Sylvie Pochet posted to example de-novo-ligand-design by npt11tpn on 2009-09-03 09:36:49 as
	“Virtual Fragment Linking”: An Approach To Identify Potent Binders from Low Affinity Fragment Hits [My Copy] Journal of Medicinal Chemistry, Vol. 51, No. 8. (1 April 2008), pp. 2481-2491. by Thomas J. Crisman, Andreas Bender, Mariusz Milik, et al.Jeremy L. Jenkins, Josef Scheiber, Sai C. Sukuru, Jasna Fejzo, Ulrich Hommel, John W. Davies, Meir Glick posted to fragment-based-drug-design example by npt11tpn on 2009-09-02 13:33:39 as along with 1 person richardbickerton
	SODOCK: Swarm optimization for highly flexible protein-ligand docking. [My Copy] J Comput Chem, Vol. 28, No. 2. (30 January 2007), pp. 612-623. by H. M. Chen, B. F. Liu, H. L. Huang, S. F. Hwang, S. Y. Ho posted to virtual-screening by npt11tpn on 2009-09-02 00:29:04 as along with 4 people and 1 group oteri BragilMassoud dgruiz yongzhao TSRI_MGL
	Analysis of Ligand-Bound Water Molecules in High-Resolution Crystal Structures of Protein-Ligand Complexes. [My Copy] J Chem Inf Model (1 February 2007) by Yipin Lu, Renxiao Wang, Chao-Yie Y. Yang, Shaomeng Wang posted to water by npt11tpn on 2009-09-02 00:28:20 as along with 2 people BragilMassoud LamBras
	FLIPDock: Docking flexible ligands into flexible receptors [My Copy] Proteins: Structure, Function, and Bioinformatics, Vol. 68, No. 3. (23 May 2007), pp. 726-737. by Yong Zhao, Michel F. Sanner posted to virtual-screening by npt11tpn on 2009-09-02 00:25:51 as along with 7 people and 1 group fl karinaecomp BragilMassoud yongzhao kazemi somak LamBras TSRI_MGL
	On sampling of fragment space. [My Copy] J Med Chem, Vol. 50, No. 14. (12 July 2007), pp. 3214-3221. by G. M. Makara posted to medicinal-chemistry lead-discovery high-throughput-screening by npt11tpn on 2009-09-02 00:23:22 as along with 2 people BragilMassoud daevans
	An ant algorithm for the conformational analysis of flexible molecules [My Copy] Journal of Computational Chemistry, Vol. 9999, No. 9999. (2007), NA. by Frits Daeyaert, Marc De Jonge, Luc Koymans, Maarten Vinkers posted to computational-chemistry by npt11tpn on 2009-09-02 00:20:51 as along with 6 people and 1 group BragilMassoud gane5h samjlord rsantana jwagoner superpyrin moernerlab
	Combinatorial computational method gives new picomolar ligands for a known enzyme [My Copy] Proceedings of the National Academy of Sciences of the United States of America, Vol. 99, No. 3. (5 February 2002), pp. 1270-1273. by Bartosz A. Grzybowski, Alexey V. Ishchenko, Chu-Young Kim, et al.George Topalov, Robert Chapman, David W. Christianson, George M. Whitesides, Eugene I. Shakhnovich posted to example de-novo-ligand-design by npt11tpn on 2009-08-31 21:28:47 as along with 1 person peprovy
	No Electron Left Behind: A Rule-Based Expert System To Predict Chemical Reactions and Reaction Mechanisms [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 9. (28 September 2009), pp. 2034-2043. by Jonathan H. Chen, Pierre Baldi posted to chemical-synthesis by npt11tpn on 2009-08-31 17:58:40 as along with 2 people and 1 group whitead zimbo1 Jiang Research Group
	Automated Docking Screens: A Feasibility Study [My Copy] Journal of Medicinal Chemistry, Vol. 52, No. 18. (24 September 2009), pp. 5712-5720. by John J. Irwin, Brian K. Shoichet, Michael M. Mysinger, et al.Niu Huang, Francesco Colizzi, Pascal Wassam, Yiqun Cao posted to virtual-screening by npt11tpn on 2009-08-31 15:23:23 as along with 2 people k8jbd operon
	Multinational Pharmaceutical Companies: Principles and Practices [My Copy] (15 January 1994) by Bert Spilker posted to biology by npt11tpn on 2009-08-31 14:05:14 as
	Many-Body Tree Methods in Physics [My Copy] (13 October 1996) by Susanne Pfalzner, Paul Gibbon posted to physics by npt11tpn on 2009-08-31 13:40:21 as
	Introduction to Computational Chemistry [My Copy] (13 December 2006) by Frank Jensen posted to computational-chemistry by npt11tpn on 2009-08-31 13:12:25 as
	Bioinformatics : genes, proteins, and computers [My Copy] (29 July 2003) by Christine Orengo, David Jones, Janet M. Thornton posted to bioinformatics by npt11tpn on 2009-08-31 13:05:23 as along with 1 person jperkins
	Bioinformatics: The Machine Learning Approach, Second Edition (Adaptive Computation and Machine Learning) [My Copy] (01 August 2001) by Pierre Baldi, Sã¸ren Brunak posted to bioinformatics by npt11tpn on 2009-08-31 12:59:56 as along with 1 person ujh
	Structural Bioinformatics (Methods of Biochemical Analysis) [My Copy] (24 February 2003) posted to bioinformatics by npt11tpn on 2009-08-31 12:57:23 as along with 1 person analogAI
	Evolutionary Algorithms in Molecular Design (Methods and Principles in Medicinal Chemistry) [My Copy] (11 September 2000) posted to molecular-design by npt11tpn on 2009-08-31 12:54:55 as
	ZINC - A Free Database of Commercially Available Compounds for Virtual Screening [My Copy] Journal of Chemical Information and Modeling, Vol. 45, No. 1. (2005), 177-182. by John Irwin, Brian Shoichet posted to file-import-09-08-31 by npt11tpn on 2009-08-31 01:15:36 as
	A Yule-Simon process with memory [My Copy] Europhysics Letters, Vol. 76 (2006) by Ciro Cattuto, Vittorio Loreto, Vito Servedio posted to file-import-09-08-31 by npt11tpn on 2009-08-31 01:15:36 as
	Where Are the GaPs? A Rational Approach to Monomer Acquisition and Selection‚Ä† [My Copy] Journal of Chemical Information and Computer Sciences, Vol. 40, No. 5. (2000), 1262-1269. by Andrew Leach, Darren Green, Michael Hann, Duncan Judd, Andrew Good posted to file-import-09-08-31 by npt11tpn on 2009-08-31 01:15:36 as
	What are the limits to the size of effective dynamic combinatorial libraries? [My Copy] Org Lett, Vol. 6, No. 11. (2004), 1825-7. by Peter T. Corbett, Sijbren Otto, Jeremy K. M. Sanders posted to file-import-09-08-31 by npt11tpn on 2009-08-31 01:15:36 as
	What are batteries, fuel cells, and supercapacitors? [My Copy] Chem. Rev, Vol. 104, No. 10. (2004), 4245-4270. by M. Winter, R. J. Brodd posted to file-import-09-08-31 by npt11tpn on 2009-08-31 01:15:36 as
	Visual Group Theory [My Copy] (2009) by Nathan Carter posted to file-import-09-08-31 by npt11tpn on 2009-08-31 01:15:36 as
	Virtual Screening Using Protein-íLigand Docking: Avoiding Artificial Enrichment [My Copy] Journal of Chemical Information and Computer Sciences, Vol. 44, No. 3. (2004), 793-806. by Marcel Verdonk, Valerio Berdini, Michael Hartshorn, et al.Wijnand Mooij, Christopher Murray, Richard Taylor, Paul Watson posted to file-import-09-08-31 by npt11tpn on 2009-08-31 01:15:36 as
	Virtual screening of novel noncovalent inhibitors for SARS-CoV 3C-like proteinase [My Copy] J Chem Inf Model, Vol. 45, No. 1. (2005), 10-17. by Zhenming Liu, Changkang Huang, Keqiang Fan, et al.Ping Wei, Hao Chen, Shiyong Liu, Jianfeng Pei, Lei Shi, Bo Li, Kun Yang, Ying Liu, Luhua Lai posted to file-import-09-08-31 by npt11tpn on 2009-08-31 01:15:36 as
	Virtual screening of chemical libraries [My Copy] Nature, Vol. 432, No. 7019. (2004), 862-865. by Brian Shoichet posted to file-import-09-08-31 by npt11tpn on 2009-08-31 01:15:36 as
	Virtual ligand screening: strategies, perspectives and limitations [My Copy] Drug Discov Today, Vol. 11, No. 13-14. (2006), 580-94. by Gerhard Klebe posted to file-import-09-08-31 by npt11tpn on 2009-08-31 01:15:36 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. (2009), 527-539. by Sameer Kawatkar, Hongming Wang, Ryszard Czerminski, Diane Joseph-Mccarthy posted to file-import-09-08-31 by npt11tpn on 2009-08-31 01:15:36 as
	"Virtual fragment linking": an approach to identify potent binders from low affinity fragment hits [My Copy] Journal of Medicinal Chemistry, Vol. 51, No. 8. (2008), 2491, 2481-2491, 2481. by T. J. Crisman, A. Bender, M. Milik, et al.J. L. Jenkins, J. Scheiber, S. C. Sukuru, J. Fejzo, U. Hommel, J. W. Davies, M. Glick posted to file-import-09-08-31 by npt11tpn on 2009-08-31 01:15:36 as
	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] J Chem Inf Model, Vol. 47, No. 2. (2007), 342-53. by Tobias Fink, Jean-Louis Reymond posted to file-import-09-08-31 by npt11tpn on 2009-08-31 01:15:36 as

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