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	ChemAxiom – An Ontological Framework for Chemistry in Science [My Copy] Nature Precedings (3 September 2009) by Nico Adams,, Edward Cannon,, Peter Murray-Rust, posted to ontologies chemoinformatics by abhishek_tiwari on 2009-12-24 09:43:56 as along with 2 people and 1 group mikel_egana dullhunk Journal picks
	970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13 [My Copy] Journal of the American Chemical Society In Journal of the American Chemical Society, Vol. 131, No. 25. (1 July 2009), pp. 8732-8733. by Lorenz C. Blum, Jean-Louis Reymond posted to chemoinformatics by abhishek_tiwari on 2009-12-24 09:43:06 as along with 3 people and 1 group dullhunk ihaque ubcg08l Journal picks
	Systems chemistry: Molecular networks come of age [My Copy] Nature In Nature, Vol. 462, No. 7274. (09 December 2009), pp. 736-738. by Jonathan R. Nitschke posted to systems_chemistry system_biology chemoinformatics chemistry by pablocarb on 2009-12-10 10:21:42 as along with 1 person megraw
	OrChem - An open source chemistry search engine for Oracle(R) [My Copy] Journal of Cheminformatics, Vol. 1, No. 1. (2009), 17. by Mark Rijnbeek, Christoph Steinbeck posted to orchem chemoinformatics chemistry by biointelligence on 2009-11-17 10:16:45 as along with 2 people and 1 group dullhunk pauladza Journal picks
	Predicting new molecular targets for known drugs. [My Copy] Nature In Nature, Vol. 462, No. 7270. (12 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, Jérôme Hert, Kelan L. Thomas, Douglas D. Edwards, Brian K. Shoichet, Bryan L. Roth posted to target drugdiscovery datamining chemoinformatics by Yanno on 2009-11-09 09:45:54 as along with 21 people and 2 groups agomez guhjy hmx fernan renatomilani barry flbarroso venancio okapi ahmetbakan zufar pablocarb zwang TRHvidsten phoenixzxl qshao mnishimu tmmurali sjcockell seb1 abhishek_tiwari McCammon Journal picks
	MMsINC: a large-scale chemoinformatics database [My Copy] Nucl. Acids Res., Vol. 37, No. suppl_1. (1 January 2009), pp. D284-290. by Joel Masciocchi, Gianfranco Frau, Marco Fanton, et al.Mattia Sturlese, Matteo Floris, Luca Pireddu, Piergiorgio Palla, Fabian Cedrati, Patricia Rodriguez-Tome, Stefano Moro posted to databases chemoinformatics annotated by alfons on 2009-10-26 11:55:03 as along with 1 person lptolik
	Database Searching for Compounds with Similar Biological Activity Using Short Binary Bit String Representations of Molecules [My Copy] Journal of Chemical Information and Modeling, Vol. 39, No. 5. (27 September 1999), pp. 881-886. by L. Xue, J. W. Godden, J. Bajorath posted to fingerprinting compound-classification chemoinformatics by stharward on 2009-10-19 19:06:40 as
	Searching for molecules with similar biological activity: analysis by fingerprint profiling. [My Copy] Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing (4-9 January 2000), pp. 566-575. by J. W. Godden, L. Xue, F. L. Stahura, J. Bajorath posted to fingerprinting compound-classification chemoinformatics by stharward on 2009-10-19 18:55:31 as
	The protein meta-structure: a novel concept for chemical and molecular biology [My Copy] Cellular and Molecular Life Sciences by Robert Konrat posted to structure protein graph disorder chemoinformatics chemical_fingerprints by pablocarb on 2009-09-30 15:15:58 as
	Lossless Compression of Chemical Fingerprints Using Integer Entropy Codes Improves Storage and Retrieval [My Copy] Journal of Chemical Information and Modeling, Vol. 47, No. 6. (1 November 2007), pp. 2098-2109. by Pierre Baldi, Ryan W. Benz, Daniel S. Hirschberg, S. Joshua Swamidass posted to storage similarity signatures retrieval fingerprint entropy compression chemoinformatics chemical_fingerprints by pablocarb on 2009-09-28 15:31:01 as along with 3 people chemhack daevans baldigroup
	Chemoinformatics: A Textbook [My Copy] (09 December 2003) posted to chemoinformatics by pablocarb on 2009-09-28 15:27:44 as along with 1 person dullhunk
	Mining and visualizing the chemical content of large databases. [My Copy] Current opinion in drug discovery & development, Vol. 12, No. 3. (May 2009), pp. 367-375. by H. O. Villar, M. R. Hansen posted to visualization chemoinformatics by abhishek_tiwari on 2009-09-23 07:56:23 as along with 1 person liblab
	Mining chemical and biological information from the drug literature. [My Copy] Current opinion in drug discovery & development, Vol. 12, No. 3. (May 2009), pp. 376-387. by D. L. Banville posted to text-mining curation chemoinformatics by abhishek_tiwari on 2009-09-23 07:51:46 as along with 1 person liblab
	Literature mining in support of drug discovery [My Copy] Brief Bioinform, Vol. 9, No. 6. (1 November 2008), pp. 479-492. by Pankaj Agarwal, David B. Searls posted to text-mining curation chemoinformatics by abhishek_tiwari on 2009-09-23 07:42:34 as along with 4 people and 1 group Effie nuin guhjy dullhunk NaCTeM
	Mining chemical structural information from the drug literature [My Copy] Drug Discovery Today, Vol. 11, No. 1-2. (January 2006), pp. 35-42. by D. Banville posted to text-mining curation chemoinformatics by abhishek_tiwari on 2009-09-23 07:39:19 as along with 3 people q_w_e_r_t_y N-te_Jr zimbo1
	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 review chemoinformatics chemogenomics by Yanno on 2009-09-22 15:10:36 as along with 4 people flbarroso peterli abhishek_tiwari biomcgary
	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
	Molecular Similarity Concepts and Search Calculations [My Copy] Bioinformatics (2008), pp. 327-347. by Jens Auer, Jürgen Bajorath posted to reference chemoinformatics by Yanno on 2009-09-01 15:52:26 as
	Predicting pKa [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 9. (28 September 2009), pp. 2013-2033. by Adam C. Lee, Gordon M. Crippen posted to pka chemoinformatics by abhishek_tiwari on 2009-08-26 14:55:28 as along with 1 person qshao
	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 sar review chemoinformatics by Yanno on 2009-08-24 09:54:37 as along with 5 people jbesnard abhishek_tiwari richardbickerton jerome sschurer
	Structural Diversity of Organic Chemistry. A Scaffold Analysis of the CAS Registry [My Copy] The Journal of Organic Chemistry, Vol. 73, No. 12. (1 June 2008), pp. 4443-4451. by Alan H. Lipkus, Qiong Yuan, Karen A. Lucas, et al.Susan A. Funk, William F. Bartelt, Roger J. Schenck, Anthony J. Trippe posted to power-law chemoinformatics by abhishek_tiwari on 2009-08-23 11:22:49 as along with 1 person richardbickerton
	G-hash: towards fast kernel-based similarity search in large graph databases [My Copy] In EDBT '09: Proceedings of the 12th International Conference on Extending Database Technology (2009), pp. 472-480. by Xiaohong Wang, Aaron Smalter, Jun Huan, Gerald H. Lushington posted to star_5 kernel graph_distance graph clustering classification chemoinformatics algorithm by badi on 2009-08-12 20:39:07 as
	Graph kernels for chemical informatics [My Copy] Neural Networks, Vol. 18, No. 8. (October 2005), pp. 1093-1110. by L. Ralaivola, S. Swamidass, H. Saigo, P. Baldi posted to chemoinformatics graph kernel by badi on 2009-08-04 15:39:51 as along with 2 people kuhn baldigroup
	Interactive exploration of chemical space with Scaffold Hunter [My Copy] Nat Chem Biol, Vol. 5, No. 8. (August 2009), pp. 581-583. by Stefan Wetzel, Karsten Klein, Steffen Renner, et al.Daniel Rauh, Tudor I. Oprea, Petra Mutzel, Herbert Waldmann posted to chemoinformatics method visualization by Yanno on 2009-08-03 14:40:28 as along with 1 person qshao
	Chemical Similarity Searching [My Copy] Journal of Chemical Information and Computer Sciences, Vol. 38, No. 6. (1 November 1998), pp. 983-996. by Peter Willett, John M. Barnard, Geoffrey M. Downs posted to review fingerprinting drug-discovery data-mining chemoinformatics chemical-structure by stharward on 2009-07-13 16:56:18 as along with 4 people beete aheilbut tullachBui girschick
	The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics. [My Copy] ChemInform, Vol. 34, No. 21. (2003) by Christoph Steinbeck, Yongquan Han, Stefan Kuhn, Oliver Horlacher, Edgar Luttmann, Egon Willighagen posted to bioinformatics cheminformatics chemoinformatics by Scis0000002 on 2009-06-30 16:41:11 as along with 1 person dullhunk
	Recent Advances in Chemoinformatics. [My Copy] J Chem Inf Model (19 May 2007) by Dimitris K. Agrafiotis, Deepak Bandyopadhyay, Jörg K. Wegner, Herman V. Vlijmen posted to chemoinformatics by Scis0000002 on 2009-06-30 16:39:59 as along with 6 people and 4 groups nsyafiqah9 elvinado jxl joergkurtwegner daevans LamBras EC Molecular-Modelling Drug-Design Cheminformatics
	The Blue Obelisk-interoperability in chemical informatics. [My Copy] Journal of chemical information and modeling, Vol. 46, No. 3. (n 2006), pp. 991-998. by Rajarshi Guha, Michael T. Howard, Geoffrey R. Hutchison, et al.Peter Murray-Rust, Henry Rzepa, Christoph Steinbeck, Jörg Wegner, Egon L. Willighagen posted to chemoinformatics interoperability by Scis0000002 on 2009-06-30 16:38:24 as along with 4 people nicklynch dullhunk papatonyhill egonw
	Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit. [My Copy] Chemistry Central journal, Vol. 2 (2008) by N. M. O'Boyle, C. Morley, G. R. Hutchison posted to chemoinformatics openbabel by Scis0000002 on 2009-06-30 16:37:36 as along with 3 people ghutchis nicklynch massivemayhem
	Chemoinformatics---an introduction for computer scientists [My Copy] ACM Comput. Surv., Vol. 41, No. 2. (2009), pp. 1-38. by Nathan Brown posted to chemoinformatics by MarcoAlvarez on 2009-04-29 10:21:17 as along with 1 person fabgoos
	Basic Overview of Chemoinformatics† [My Copy] J Chem Inf Model In Journal of Chemical Information and Modeling, Vol. 46, No. 6. (1 November 2006), pp. 2267-2277. by Thomas Engel posted to chemoinformatics drug by alfons on 2009-04-27 14:58:22 as along with 4 people and 1 group jxl Borelli alexg tullachBui EC
	Navigating chemical space for biology and medicine [My Copy] Nature, Vol. 432, No. 7019. (15 December 2004), pp. 855-861. by Christopher Lipinski, Andrew Hopkins posted to chemoinformatics by Effie to the group NaCTeM on 2009-04-17 20:15:42 as along with 11 people and 4 groups TimRooney nicklynch sameersoi LamBras BragilMassoud kuhn jxl marcius caporaso blackbart jerome_ucsf_slb EC biomedical-nlp BioinfoCIPF SGU-CIPF
	Chemical Substructures that Enrich for Biological Activity. [My Copy] Bioinformatics (Oxford, England) (11 September 2008) by Justin Klekota, Frederick P P. Roth posted to chemoinformatics datamining screening by Yanno on 2009-03-26 10:51:04 as along with 6 people raiyar zimbo1 dullhunk thanatos higueruelo massivemayhem
	Building a chemical space based on fragment descriptors. [My Copy] Combinatorial chemistry & high throughput screening, Vol. 11, No. 8. (September 2008), pp. 661-668. by I. Baskin, A. Varnek posted to chemoinformatics fragment_descriptors by igbaskin to the group Cheminformatics on 2009-01-29 23:24:02 as
	Neural networks in building QSAR models. [My Copy] Methods in molecular biology (Clifton, N.J.), Vol. 458 (2008), pp. 137-158. by I. I. Baskin, V. A. Palyulin, N. S. Zefirov posted to chemoinformatics neural_networks qsar qspr by igbaskin to the group Cheminformatics on 2009-01-29 23:21:26 as
	Molecular Similarity. 1. Analytical Description of the Set of Graph Similarity Measures [My Copy] Journal of Chemical Information and Computer Sciences, Vol. 38, No. 5. (1998), pp. 785-790. by Mariya I. Skvortsova, Igor I. Baskin, Ivan V. Stankevich, Vladimir A. Palyulin, Nikolai S. Zefirov posted to chemoinformatics graph_theory molecular_similarity by igbaskin to the group Cheminformatics on 2009-01-29 23:13:46 as along with 1 person shenjjjj
	Exhaustive QSPR Studies of a Large Diverse Set of Ionic Liquids: How Accurately Can We Predict Melting Points? [My Copy] Journal of Chemical Information and Modeling, Vol. 47, No. 3. (1 May 2007), pp. 1111-1122. by Alexandre Varnek, Natalia Kireeva, Igor V. Tetko, Igor I. Baskin, Vitaly P. Solov'ev posted to chemoinformatics ionic_liquids melting_point qspr by igbaskin to the group Cheminformatics on 2009-01-29 23:11:27 as along with 4 people and 1 group whitead marcou daevans nigelsim Jiang Research Group
	On the Basis of Invariants of Labeled Molecular Graphs [My Copy] Journal of Chemical Information and Computer Sciences, Vol. 35, No. 3. (1 January 1995), pp. 527-531. by Igor I. Baskin, Mariya I. Skvortsova, Ivan V. Stankevich, Nikolai S. Zefirov posted to chemoinformatics fragment_descriptors graph_theory by igbaskin to the group Cheminformatics on 2009-01-29 23:05:51 as
	A Neural Device for Searching Direct Correlations between Structures and Properties of Chemical Compounds [My Copy] Journal of Chemical Information and Computer Sciences, Vol. 37, No. 4. (1 July 1997), pp. 715-721. by Igor I. Baskin, Vladimir A. Palyulin, Nikolai S. Zefirov posted to chemoinformatics machine_learning neural_networks qsar qspr by igbaskin to the group Cheminformatics on 2009-01-29 22:57:14 as
	Inductive Transfer of Knowledge: Application of Multi-Task Learning and Feature Net Approaches to Model Tissue-Air Partition Coefficients [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Alexandre Varnek, Cédric Gaudin, Gilles Marcou, Igor Baskin, Anil K. Pandey, Igor V. Tetko posted to adme chemoinformatics machine_learning multi-task_learning qsar qspr by igbaskin to the group Cheminformatics on 2009-01-29 22:47:49 as along with 1 person middledomain
	Predicting Kinase Selectivity Profiles Using Free-Wilson QSAR Analysis [My Copy] J. Chem. Inf. Model. (22 August 2008) by Simone Sciabola, Robert V. Stanton, Sarah Wittkopp, et al.Scott Wildman, Deborah Moshinsky, Shobha Potluri, Hualin Xi posted to bioinformatics chemogenomics chemoinformatics kinase reference screening by Yanno on 2009-01-12 10:30:04 as along with 2 people hryk sschurer
	How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 1. (26 January 2009), pp. 108-119. by Andreas Bender, Jeremy L. Jenkins, Josef Scheiber, Sai C. Sukuru, Meir Glick, John W. Davies posted to chemoinformatics by jxl on 2009-01-08 09:39:51 as along with 7 people ucbcjbm JALumley carlosjavierna zimbo1 jbesnard sschurer sameguy
	DrugViz: a Cytoscape plugin for visualizing and analyzing small molecule drugs in biological networks [My Copy] Bioinformatics, Vol. 24, No. 18. (15 September 2008), pp. 2117-2118. by Bing Xiong, Ke Liu, Jie Wu, David L. Burk, Hualiang Jiang, Jingkang Shen posted to bioinformatics chemoinformatics networks ressource visualization by Yanno on 2009-01-07 15:48:57 as along with 5 people druvus operon guhjy zimbo1 reyez
	A perspective of publicly accessible/open-access chemistry databases [My Copy] Drug Discovery Today, Vol. 13, No. 11-12. (June 2008), pp. 495-501. by A. Williams posted to chemoinformatics ressource review by Yanno on 2009-01-07 10:55:14 as along with 3 people richardbickerton nicklynch dullhunk
	Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures [My Copy] Journal of Computer-Aided Molecular Design, Vol. 19, No. 9. (2005), pp. 693-703. by A. Varnek, D. Fourches, F. Hoonakker, V. Solov’ev posted to chemoinformatics descriptors fragment isida by marcou on 2008-12-25 16:01:12 as
	ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors [My Copy] Current Computer - Aided Drug Design, Vol. 4, No. 3. (September 2008), pp. 191-198. by Alexandre Varnek, Denis Fourches, Dragos Horvath, et al.Olga Klimchuk, Cedric Gaudin, Philippe Vayer, Vitaly Solovev, Frank Hoonakker, Igor V. Tetko, Gilles Marcou posted to chemoinformatics isida screening virtual by marcou on 2008-12-25 15:27:18 as
	A simple and robust method for connecting small-molecule drugs using gene-expression signatures [My Copy] BMC Bioinformatics, Vol. 9 (02 June 2008), 258. by Shu-Dong Zhang, Timothy W. Gant posted to bioinformatics chemoinformatics by Yanno on 2008-12-18 14:38:20 as along with 5 people frohike AbnerCYH orzenil guhjy jfr
	Ligand efficiency indices as guideposts for drug discovery [My Copy] Drug Discovery Today, Vol. 10, No. 7. (01 April 2005), pp. 464-469. by C. Abadzapatero, J. Metz posted to chemoinformatics ressource by Yanno on 2008-12-02 16:23:31 as
	Ligand efficiency: a useful metric for lead selection [My Copy] Drug Discovery Today, Vol. 9, No. 10. (15 May 2004), pp. 430-431. by A. Hopkins posted to chemoinformatics ressource by Yanno on 2008-12-02 16:20:14 as along with 6 people mijogiffin ubcg08l bicko daevans higueruelo JALumley
	ChemmineR: A Compound Mining Framework for R. [My Copy] Bioinformatics (Oxford, England) (2 July 2008) by Yiqun Cao, Anna Charisi, Li-Chang C. Cheng, Tao Jiang, Thomas Girke posted to chemoinformatics ressource by Yanno on 2008-12-02 08:55:40 as along with 3 people nickolay guhjy girschick

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search	6
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