Group: Cheminformatics - library 58 articles Export

	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
	Inverse problem in QSAR/QSPR studies for the case of topological indexes characterizing molecular shape (Kier indices) [My Copy] Journal of Chemical Information and Computer Sciences, Vol. 33, No. 4. (1 January 1993), pp. 630-634. by Mariya I. Skvortsova, Igor I. Baskin, Olga L. Slovokhotova, Vladimir A. Palyulin, Nikolai S. Zefirov posted to inverse_problem qsar qspr by igbaskin to the group Cheminformatics on 2009-01-29 23:14:29 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
	Solubility of C<sub><sub>60</sub></sub> [My Copy] Fullerenes, Nanotubes and Carbon Nanostructures, Vol. 5, No. 2. (1997), pp. 291-310. by Mihály T. Beck, Géza Mándi posted to fullerene nanomaterials nanoparticles solubility by skydream to the group Cheminformatics on 2009-01-26 23:14:58 as
	QSAR: dead or alive? [My Copy] Journal of Computer-Aided Molecular Design, Vol. 22, No. 2. (February 2008), pp. 81-89. by Arthur Doweyko posted to predictivity qsar by skydream to the group Cheminformatics on 2008-05-15 14:46:52 as along with 3 people nsyafiqah9 middledomain elvinado
	The Trouble with QSAR (or How I Learned To Stop Worrying and Embrace Fallacy) [My Copy] Journal of Chemical Information and Modeling, Vol. 48, No. 1. (1 January 2008), pp. 25-26. by Stephen R. Johnson posted to qsar by skydream to the group Cheminformatics on 2008-05-01 16:48:37 as along with 5 people alexhakkinen klexa jerome daevans elvinado
	Principles of QSAR models validation: internal and external [My Copy] QSAR & Combinatorial Science, Vol. 26, No. 5. (2007), pp. 694-701. by Paola Gramatica posted to qsar validation by skydream to the group Cheminformatics on 2008-05-01 16:46:17 as along with 1 person daevans
	Virtual screening: Are we there yet? [My Copy] posted to virtual_screening review high_throughput_screening drug_design by joergkurtwegner to the group Cheminformatics on 2007-06-14 20:50:25 as along with 2 people and 4 groups klexa sangeetha Bioinformatics Molecular-Modelling Drug-Design insilicodrug
	Drug discovery: a historical perspective. [My Copy] Science, Vol. 287, No. 5460. (17 March 2000), pp. 1960-1964. by J. Drews posted to review drug_design by joergkurtwegner to the group Cheminformatics on 2007-06-14 20:48:50 as along with 12 people and 4 groups jbesnard Yanno BragilMassoud nachtalp kuhn Borelli sangeetha jdiggans ramensky LamBras srp33 yaredo Bioinformatics Molecular-Modelling Drug-Design insilicodrug
	DRUG RESEARCH: MYTHS, HYPE AND REALITY [My Copy] Nat Rev Drug Discov, Vol. 2, No. 8. (2003), pp. 665-668. by Hugo Kubinyi posted to review kubinyi drug_design by joergkurtwegner to the group Cheminformatics on 2007-06-14 20:47:32 as along with 2 people and 2 groups massivemayhem LamBras Molecular-Modelling Drug-Design
	IntAct--open source resource for molecular interaction data. [My Copy] Nucleic acids research, Vol. 35, No. Database issue. (12 January 2007), pp. D561-565. by S. Kerrien, Y. Alam-Faruque, B. Aranda, et al.I. Bancarz, A. Bridge, C. Derow, E. Dimmer, M. Feuermann, A. Friedrichsen, R. Huntley, C. Kohler, J. Khadake, C. Leroy, A. Liban, C. Lieftink, L. Montecchi-Palazzi, S. Orchard, J. Risse, K. Robbe, B. Roechert, D. Thorneycroft, Y. Zhang, R. Apweiler, H. Hermjakob posted to open_standards open_source open_access online_collaboration by joergkurtwegner to the group Cheminformatics on 2007-06-10 09:15:09 as along with 11 people and 2 groups dullhunk jperkins chica robert85 mbehbah1 diamantis guhjy chad_davis lpfernandes carlk bicko Molecular-Modelling Drug-Design
	Molecular Query Language (MQL)A Context-Free Grammar for Substructure Matching [My Copy] Journal of Chemical Information and Modeling, Vol. 47, No. 2. (1 March 2007), pp. 295-301. by Ewgenij Proschak, Jorg K. Wegner, Andreas Schuller, Gisbert Schneider, Uli Fechner posted to mql molecular_query_language cheminformatics by joergkurtwegner to the group Cheminformatics on 2007-06-05 21:26:47 as along with 2 people and 2 groups ingstrup egonw Molecular-Modelling Drug-Design
	The compressed feature matrix--a fast method for feature based substructure search. [My Copy] J Mol Model, Vol. 9, No. 4. (August 2003), pp. 235-241. by S. F. Abolmaali, J. K. Wegner, A. Zell posted to scaffold_hopping cheminformatics by joergkurtwegner to the group Cheminformatics on 2007-06-05 21:23:41 as along with 1 person and 2 groups sithmein Molecular-Modelling Drug-Design
	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 review molecular_modelling cheminformatics 2006 by joergkurtwegner to the group Cheminformatics on 2007-06-05 21:17:46 as along with 6 people and 3 groups nsyafiqah9 Scis0000002 elvinado jxl daevans LamBras EC Molecular-Modelling Drug-Design
	Structure-based drug design of a novel family of PPARgamma partial agonists: virtual screening, X-ray crystallography, and in vitro/in vivo biological activities. [My Copy] J Med Chem, Vol. 49, No. 9. (4 May 2006), pp. 2703-2712. by I. L. Lu, C. F. Huang, Y. H. Peng, et al.Y. T. Lin, H. P. Hsieh, C. T. Chen, T. W. Lien, H. J. Lee, N. Mahindroo, E. Prakash, A. Yueh, H. Y. Chen, C. M. Goparaju, X. Chen, C. C. Liao, Y. S. Chao, J. T. Hsu, S. Y. Wu posted to scaffold_hopping by joergkurtwegner to the group Cheminformatics on 2007-05-17 18:08:16 as along with 2 groups Molecular-Modelling Drug-Design
	Diketo acid pharmacophore. 2. Discovery of structurally diverse inhibitors of HIV-1 integrase. [My Copy] J Med Chem, Vol. 48, No. 25. (15 December 2005), pp. 8009-8015. by R. Dayam, T. Sanchez, N. Neamati posted to scaffold_hopping by joergkurtwegner to the group Cheminformatics on 2007-05-17 18:07:02 as along with 2 groups Molecular-Modelling Drug-Design
	Efficient method for high-throughput virtual screening based on flexible docking: discovery of novel acetylcholinesterase inhibitors. [My Copy] J Med Chem, Vol. 47, No. 20. (23 September 2004), pp. 4818-4828. by M. Y. Mizutani, A. Itai posted to scaffold_hopping by joergkurtwegner to the group Cheminformatics on 2007-05-17 18:06:08 as along with 1 person and 4 groups sangeetha Bioinformatics Molecular-Modelling Drug-Design insilicodrug
	Discovery of cell-permeable non-peptide inhibitors of beta-secretase by high-throughput docking and continuum electrostatics calculations. [My Copy] J Med Chem, Vol. 48, No. 16. (11 August 2005), pp. 5108-5111. by D. Huang, U. Lüthi, P. Kolb, et al.K. Edler, M. Cecchini, S. Audetat, A. Barberis, A. Caflisch posted to scaffold_hopping by joergkurtwegner to the group Cheminformatics on 2007-05-17 18:05:15 as along with 1 person and 3 groups yongzhao TSRI_MGL Molecular-Modelling Drug-Design
	A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction. [My Copy] J Med Chem, Vol. 48, No. 5. (10 March 2005), pp. 1489-1495. by T. S. Rush, J. A. Grant, L. Mosyak, A. Nicholls posted to scaffold_hopping by joergkurtwegner to the group Cheminformatics on 2007-05-17 18:01:29 as along with 2 people and 2 groups higueruelo ihaque Molecular-Modelling Drug-Design
	Efficient 3D database screening for novel HIV-1 IN inhibitors. [My Copy] J Chem Inf Comput Sci, Vol. 44, No. 4. (g 2004), pp. 1450-1455. by M. L. Barreca, A. Rao, L. De Luca, et al.M. Zappalà, C. Gurnari, P. Monforte, E. De Clercq, B. Van Maele, Z. Debyser, M. Witvrouw, J. M. Briggs, A. Chimirri posted to scaffold_hopping by joergkurtwegner to the group Cheminformatics on 2007-05-17 17:59:45 as along with 2 groups Molecular-Modelling Drug-Design
	Identification of phosphodiesterase-1 and 5 dual inhibitors by a ligand-based virtual screening optimized for lead evolution. [My Copy] Bioorg Med Chem Lett, Vol. 16, No. 5. (1 March 2006), pp. 1371-1379. by K. Yamazaki, N. Kusunose, K. Fujita, et al.H. Sato, S. Asano, A. Dan, M. Kanaoka posted to scaffold_hopping by joergkurtwegner to the group Cheminformatics on 2007-05-17 17:58:04 as along with 2 groups Molecular-Modelling Drug-Design
	New inhibitors of the Tat-TAR RNA interaction found with a "fuzzy" pharmacophore model. [My Copy] Chembiochem, Vol. 6, No. 6. (June 2005), pp. 1119-1125. by S. Renner, V. Ludwig, O. Boden, U. Scheffer, M. Göbel, G. Schneider posted to scaffold_hopping by joergkurtwegner to the group Cheminformatics on 2007-05-17 17:54:21 as along with 2 groups Molecular-Modelling Drug-Design
	2-(Benzimidazol-2-yl)quinoxalines: a novel class of selective antagonists at human A(1) and A(3) adenosine receptors designed by 3D database searching. [My Copy] J Med Chem, Vol. 48, No. 26. (29 December 2005), pp. 8253-8260. by E. Novellino, B. Cosimelli, M. Ehlardo, et al.G. Greco, M. Iadanza, A. Lavecchia, M. G. Rimoli, A. Sala, A. Da Settimo, G. Primofiore, F. Da Settimo, S. Taliani, C. La Motta, K. N. Klotz, D. Tuscano, M. L. Trincavelli, C. Martini posted to scaffold_hopping by joergkurtwegner to the group Cheminformatics on 2007-05-17 17:12:31 as along with 2 groups Molecular-Modelling Drug-Design
	Chemogenomics: structuring the drug discovery process to gene families [My Copy] Drug Discovery Today, Vol. 11, No. 19-20. (October 2006), pp. 880-888. by C. John Harris, Adrian P. Stevens posted to cheminformatics chemogenomics computational_chemistry drug_design by joergkurtwegner to the group Cheminformatics on 2006-09-29 20:21:16 as along with 1 person and 2 groups schmidtm Molecular-Modelling Drug-Design
	Can open-source R&D reinvigorate drug research? [My Copy] Nature Reviews Drug Discovery, Vol. 5, No. 9. (18 August 2006), pp. 723-729. by Bernard Munos posted to drug_design open_source by joergkurtwegner to the group Cheminformatics on 2006-09-13 19:17:36 as along with 5 people and 2 groups klexa agomez nicklynch noby dnugent Molecular-Modelling Drug-Design
	Current status of antiretroviral therapy [My Copy] Expert Opinion on Pharmacotherapy, Vol. 7, No. 12. (August 2006), pp. 1541-1554. by Temesgen, Zelalem, Warnke, David, Kasten, J. Mary posted to drug_design hiv virology by joergkurtwegner to the group Cheminformatics on 2006-09-10 19:48:43 as along with 2 groups Molecular-Modelling Drug-Design
	Editorial Hot Topic:Advances in Integration of Cheminformatics & Bioinformatics Special Issue (Editor: Petr Kocis) [My Copy] Current Drug Discovery Technologies, Vol. 2, No. 2. (June 2005), pp. 53-53. by Petr Kocis posted to bioinformatics cheminformatics by joergkurtwegner to the group Cheminformatics on 2006-09-07 21:37:00 as along with 1 person and 2 groups noby Molecular-Modelling Drug-Design
	Assignment Kernels For Chemical Compounds [My Copy] In {I}nternational {J}oint {C}onference on {N}eural {N}etworks 2005 ({IJCNN'05}) (2005), pp. 913-918. by H. Fröhlich, J. K. Wegner, A. Zell posted to adme cheminformatics data_mining graph_mining kernel qsar svm toxicity by joergkurtwegner to the group Cheminformatics on 2006-09-07 21:32:17 as along with 2 groups Molecular-Modelling Drug-Design
	Optimal Assignment Kernels For Attributed Molecular Graphs [My Copy] In {T}he 22nd {I}nternational {C}onference on {M}achine {L}earning ({ICML} 2005) (August 2005), pp. 225-232. by H. Fröhlich, J. K. Wegner, A. Zell posted to cheminformatics data_mining graph_mining kernel qsar svm toxicity by joergkurtwegner to the group Cheminformatics on 2006-09-07 21:31:16 as along with 2 groups Molecular-Modelling Drug-Design
	Kernel Functions for Attributed Molecular Graphs -- A New Similarity Based Approach To ADME Prediction in Classification and Regression [My Copy] QSAR Comb. Sci., Vol. 25 (2006), pp. 317-326. by H. Fröhlich, J. K. Wegner, F. Sieker, A. Zell posted to adme cheminformatics data_mining graph_mining kernel qsar svm by joergkurtwegner to the group Cheminformatics on 2006-09-07 21:29:49 as along with 2 groups Molecular-Modelling Drug-Design
	The Blue Obelisk--Interoperability in Chemical Informatics [My Copy] Journal of Chemical Information and Modeling, Vol. 46 (2006), pp. 991-998. by R. Guha, M. T. Howard, G. R. Hutchison, et al.Murray P. Rust, H. Rzepa, C. Steinbeck, J. K. Wegner, E. L. Willighagen posted to cheminformatics collaboration networking open_access open_source open_standards by joergkurtwegner to the group Cheminformatics on 2006-09-07 21:25:12 as along with 1 person and 2 groups noby Molecular-Modelling Drug-Design
	Data and Graph Mining in Chemical Space for ADME and Activity Data Sets [My Copy] QSAR Comb. Sci., Vol. 25 (2006), pp. 205-220. by J. K. Wegner, H. Fröhlich, H. Mielenz, A. Zell posted to adme cheminformatics clique_detection data_mining graph_mining hscs maximum_common_substructure mcs qsar by joergkurtwegner to the group Cheminformatics on 2006-09-07 21:22:13 as along with 1 person and 3 groups azygmunt Molecular-Modelling Drug-Design AGH-IISG
	Mining the Space of Graph Properties [My Copy] by Glen Jeh, Jennifer Widom posted to data_mining graph_mining by joergkurtwegner to the group Cheminformatics on 2006-09-07 20:37:54 as along with 4 people and 4 groups MaineC AbnerCYH azygmunt kaineci Molecular-Modelling Drug-Design AGH-IISG CSBBGraphTheory
	Graph mining: Laws, generators, and algorithms [My Copy] ACM Comput. Surv., Vol. 38, No. 1. (2006) by Deepayan Chakrabarti, Christos Faloutsos posted to data_mining graph_mining by joergkurtwegner to the group Cheminformatics on 2006-09-07 20:25:01 as along with 30 people and 8 groups eustachediemert dcombe makrehchi thegoose denisparra conservatism mmcgloho EmreSevinc Torsten_Holmer pdlug jrw mapio tmmurali ChaTo scis0000001 bigbossman AbnerCYH rgb graphminer azygmunt Repton jaspervoskuilen nvemuri iris_2001 InternetAlgorithms tuttle furykerry kozaki styliani krisl Social Web Adaptive-Web Molecular-Modelling Drug-Design pileWorks AGH-IISG CSBBGraphTheory Community_SSTZ
	Conformational dynamics and enzyme activity [My Copy] Biochimie, Vol. 80, No. 1. (January 1998), pp. 33-42. by J. Yon, D. Perahia, C. Ghelis posted to molecular_modelling by joergkurtwegner to the group Cheminformatics on 2006-08-20 22:48:11 as along with 1 person and 4 groups barry structural_bioinformatics Bioinformatics Molecular-Modelling Drug-Design
	Structural mechanisms for domain movements in proteins [My Copy] Biochemistry, Vol. 33, No. 22. (1994), pp. 6739-6749. by M. Gerstein, A. Lesk, C. Chothia posted to molecular_modelling by joergkurtwegner to the group Cheminformatics on 2006-08-20 22:47:10 as along with 4 people and 4 groups ana barry pansapiens tny structural_bioinformatics Bioinformatics Molecular-Modelling Drug-Design
	Evolution of protein structures and functions. [My Copy] Curr Opin Struct Biol, Vol. 12, No. 3. (June 2002), pp. 400-408. by L. N. Kinch, N. V. Grishin posted to molecular_modelling by joergkurtwegner to the group Cheminformatics on 2006-08-20 22:46:57 as along with 6 people and 6 groups dfdong korakot karbak matzke ana barry Philosophy_of_Information Blog_and_Wiki_Research structural_bioinformatics Bioinformatics Molecular-Modelling Drug-Design
	Geometric Hashing: An Overview [My Copy] IEEE Computational Science and Engineering, Vol. 4 (1997), pp. 10-21. by H. Wolfson, I. Rigoutsos posted to molecular_modelling by joergkurtwegner to the group Cheminformatics on 2006-08-20 22:46:43 as along with 1 person and 4 groups barry structural_bioinformatics Bioinformatics Molecular-Modelling Drug-Design
	New tools and data for improving structures, using all-atom contacts. [My Copy] Methods Enzymol, Vol. 374 (2003), pp. 385-412. by J. S. Richardson, W. A. Bryan, D. C. Richardson posted to molecular_modelling by joergkurtwegner to the group Cheminformatics on 2006-08-20 22:45:22 as along with 1 person and 4 groups barry structural_bioinformatics Bioinformatics Molecular-Modelling Drug-Design
	MolMovDB: analysis and visualization of conformational change and structural flexibility. [My Copy] Nucleic Acids Res, Vol. 31, No. 1. (1 January 2003), pp. 478-482. by N. Echols, D. Milburn, M. Gerstein posted to molecular_modelling by joergkurtwegner to the group Cheminformatics on 2006-08-20 22:45:17 as along with 3 people and 5 groups barry nigham yongzhao structural_bioinformatics Bioinformatics TSRI_MGL Molecular-Modelling Drug-Design
	Protein-protein interactions: a review of protein dimer structures. [My Copy] Prog Biophys Mol Biol, Vol. 63, No. 1. (1995), pp. 31-65. by S. Jones, J. M. Thornton posted to molecular_modelling by joergkurtwegner to the group Cheminformatics on 2006-08-20 22:45:08 as along with 4 people and 4 groups viktor21614 bicko barry chad_davis structural_bioinformatics Bioinformatics Molecular-Modelling Drug-Design
	Computational Alanine Scanning of Protein-Protein Interfaces [My Copy] Sci. STKE, Vol. 2004, No. 219. (10 February 2004), pl2. by Tanja Kortemme, David E. Kim, David Baker posted to molecular_modelling by joergkurtwegner to the group Cheminformatics on 2006-08-20 22:45:02 as along with 8 people and 5 groups chemrahul82 onufriev pablocarb bicko barry sangeetha blackbart skoddet structural_bioinformatics Bioinformatics Molecular-Modelling Drug-Design insilicodrug
	Clustering of low-energy conformations near the native structures of small proteins. [My Copy] Proc Natl Acad Sci U S A, Vol. 95, No. 19. (15 September 1998), pp. 11158-11162. by D. Shortle, K. T. Simons, D. Baker posted to molecular_modelling by joergkurtwegner to the group Cheminformatics on 2006-08-20 22:44:57 as along with 3 people and 4 groups barry thaliana dgront structural_bioinformatics Bioinformatics Molecular-Modelling Drug-Design
	Visualizing and quantifying molecular goodness-of-fit: small-probe contact dots with explicit hydrogen atoms1 [My Copy] Journal of Molecular Biology, Vol. 285, No. 4. (29 January 1999), pp. 1711-1733. by Word, Simon C. Lovell, Thomas H. Labean, et al.Hope C. Taylor, Michael E. Zalis, Brent K. Presley, Jane S. Richardson, David C. Richardson posted to molecular_modelling by joergkurtwegner to the group Cheminformatics on 2006-08-20 22:44:38 as along with 4 people and 4 groups Diego_Prada aqeel dgront barry structural_bioinformatics Bioinformatics Molecular-Modelling Drug-Design
	Structure validation by Calpha geometry: phi,psi and Cbeta deviation [My Copy] Proteins, Vol. 50, No. 3. (15 February 2003), pp. 437-450. by Simon C. Lovell, Ian W. Davis, Arendall, et al.Paul I. de Bakker, Michael J. Word, Michael G. Prisant, Jane S. Richardson, David C. Richardson posted to molecular_modelling by joergkurtwegner to the group Cheminformatics on 2006-08-20 22:44:32 as along with 3 people and 5 groups mikelape barry sangeetha structural_bioinformatics Bioinformatics Molecular-Modelling Drug-Design insilicodrug

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molecular_modelling	16
cheminformatics	14
qsar	11
scaffold_hopping	10
data_mining	9
chemoinformatics	7
graph_mining	6
drug_design	6
qspr	5
clique_detection	4
adme	4
solubility	4
review	4
open_source	3
information_theory	3
svm	3
kernel	3
feature_selection	3
evolutionary_algorithm	3
ann	3
computational_chemistry	2
toxicity	2
neural_networks	2
machine_learning	2
graph_theory	2
fragment_descriptors	2
open_standards	2
open_access	2
molecular_similarity	1
hiv	1
multi-task_learning	1
2006	1
kubinyi	1
chemogenomics	1
fullerene	1
collaboration	1
ionic_liquids	1
melting_point	1
inverse_problem	1
nanomaterials	1
mcs	1
mql	1
molecular_query_language	1
virtual_screening	1
high_throughput_screening	1
networking	1
predictivity	1
bioinformatics	1
virology	1
hscs	1
nanoparticles	1
maximum_common_substructure	1
online_collaboration	1
validation	1

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