[id] => 163
[recorddate] => 2007:11:03:15:27:03
[lastupdate] => 2007:11:03:15:27:03
[type] => conference
[place] => Cluj-Napoca, Romania
[subject] => chemistry - biochemistry; informatics - applied; informatics - models implementation; mathematics - statistics; medicine - informatics
[relatedworks] =>
• 2 (average):
  • Modeling Analysis of Amino Acids Hydrophobicity, ?id=162
[file] => ?f=163
[mime] => application/pdf
[size] => 148971
[pubname] => ChemMod 2007 - Chemical Graph Theory and Molecular Modeling Workshop
[pubinfo] => Faculty of Chemistry and Chemical Engineering of Babes-Bolyai University and European Society of Mathematical Chemistry
[pubkey] => Poster #22
[workinfo] => October 23-26, p. 22
[year] => 2007
[title] => Molecular Descriptors Family Project and Their Application on Structure-Property/Activity Relationships
[authors] => Lorentz JÄNTSCHI, Sorana D. BOLBOACĂ
[abstract] =>
Our goal was to develop an online system able to construct a family of structure-based descriptors (from both geometrical and topological approaches without discrimination) in order to be used in a SAR procedure strengthened with a natural selection algorithm for obtaining best MDF-SAR model for given set of compounds and given property/activity.
A software package consisting from five computer programs running on a server generates MDF. A set of six computer programs were implemented for multivariate analysis. Another four software packages assess the MDF-SARs.
Our results are investigations of over 50 sets of chemical compounds.
References:
1. Lorentz JÄNTSCHI, Molecular Descriptors Family on Structure Activity Relationships 1. Review of the Methodology, Leonardo Electronic Journal of Practices and Technologies, AcademicDirect, ISSN 1583-1078, www, Internet, 4(6), p. 76-98, 2005.
2. Sorana Daniela BOLBOACA, Lorentz JÄNTSCHI, Molecular Descriptors Family on Structure Activity Relationships 2. Insecticidal Activity of Neonicotinoid Compounds, Leonardo Journal of Sciences, AcademicDirect, ISSN 1583-0233, www, Internet, 4(6), p. 78-85, 2005.
3. Sorana Daniela BOLBOACA, Lorentz JÄNTSCHI, Molecular Descriptors Family on Structure Activity Relationships 3. Antituberculotic Activity of some Polyhydroxyxanthones, Leonardo Journal of Sciences, AcademicDirect, ISSN 1583-0233, www, Internet, 4(7), p. 58-64, 2005.
4. Lorentz JÄNTSCHI, Sorana Daniela BOLBOACA, Molecular Descriptors Family on Structure Activity Relationships 4. Molar Refraction of Cyclic Organophosphorus Compounds, Leonardo Electronic Journal of Practices and Technologies, AcademicDirect, ISSN 1583-1078, www, Internet, 4(7), p. 55-102, 2005.
5. Lorentz JÄNTSCHI, Mihaela Ligia UNGURESAN, Sorana Daniela BOLBOACA, Complex Structural Information Integration: Inhibitor Activity on Carbonic Anhydrase II of Substituted Disulfonamides, Applied Medical Informatics, SRIMA, ISSN 1224-5593, Cluj-Napoca, Romania, 17(3-4), p. 12-21, 2005.
6. Lorentz JÄNTSCHI, Sorana Daniela BOLBOACA, Molecular Descriptors Family on QSAR Modeling of Quinoline-based Compounds Biological Activities, The 10th Electronic Computational Chemistry Conference, Monmouth University, New Jersey, USA, N/A, www, Internet, Paper #4, April 1-30, 2005.
7. Lorentz JÄNTSCHI, Microbiology and Toxicology and Phytochemistry Studies (in Romanian), AcademicDirect, , ISBN 973-86211-8-6, www, Internet, 75 p., 2005.
8. Monica STEFU, Daniela BUTYKA, Mircea V. DIUDEA, Lorentz JÄNTSCHI, Bazil PÂRV, Nanostructures: Novel Architecture - Mircea V. DIUDEA (ed.), Chapter: Algorithms for Basic Operations on Maps, Nova Science, , ISBN 1-59454-499-9, Huntington, New York, USA, 420 p., 98$, 2005.
9. Lorentz JÄNTSCHI, Sorana BOLBOACA, Molecular Descriptors Family on Structure Activity Relationships 5. Antimalarial Activity of 2,4-Diamino-6-Quinazoline Sulfonamide Derivates, Leonardo Journal of Sciences, AcademicDirect, ISSN 1583-0233, www, Internet, 5(8), p. 77-88, 2006.
10. Lorentz JÄNTSCHI, Sorana BOLBOACA, Molecular Descriptors Family on Structure Activity Relationships 6. Octanol-Water Partition Coefficient of Polychlorinated Biphenyls, Leonardo Electronic Journal of Practices and Technologies, AcademicDirect, ISSN 1583-1078, www, Internet, 5(8), p. 71-86, 2006.
11. Sorana Daniela BOLBOACA, Lorentz JÄNTSCHI, Modeling of Structure-Toxicity Relationship of Alkyl Metal Compounds by Integration of Complex Structural Information, Therapeutics: Pharmacology and Clinical Toxicology, RP Press, ISSN 1583-0012, Bucuresti, Romania, X(1), p. 110-114, 2006.
12. Sorana BOLBOACA, Claudia FILIP, Stefan TIGAN, Lorentz JÄNTSCHI, Antioxidant Efficacy of 3-Indolyl Derivates by Complex Information Integration, Clujul Medical, Editura Iuliu Hatieganu, ISSN 1222-2119, Cluj-Napoca, Romania, LXXIX(2), p. 204-209, 2006.
13. Sorana BOLBOACA, Lorentz JÄNTSCHI, Pearson Versus Spearman, Kendall's Tau Correlation Analysis on Structure-Activity Relationships of Biologic Active Compounds, Leonardo Journal of Sciences, AcademicDirect, ISSN 1583-0233, www, Internet, 5(9), p. 179-200, 2006.
14. Lorentz JÄNTSCHI, Sorana BOLBOACA, Modelling the Inhibitory Activity on Carbonic Anhydrase IV of Substituted Thiadiazole- and Thiadiazoline- Disulfonamides: Integration of Structure Information, Electronic Journal of Biomedicine, Red UniNet Spain, ISSN 1697-090X, www, Internet, 2006(2), p. 22-33, 2006.
15. Sorana D. BOLBOACA, Lorentz JÄNTSCHI, Molecular Descriptors Family on Structure-Activity Relationships: Modeling Herbicidal Activity of Substituted Triazines Class, Bulletin of University of Agricultural Sciences and Veterinary Medicine - Agriculture, AcademicPres, ISSN 1454-2382, Cluj-Napoca, Romania, 62, p. 35-40, 2006.
16. Sorana Daniela BOLBOACA, Stefan TIGAN, Lorentz JÄNTSCHI, Molecular Descriptors Family on Structure-Activity Relationships on anti-HIV-1 Potencies of HEPTA and TIBO Derivatives, Integrating Biomedical Information: From eCell to ePatient, European Federation for Medical Informatics, ISBN 3-89838-0722-6 (Aka, Germany), ISBN 1-58603-614-9 (IOS Press, Holland), ISBN 973-625-303-1 (Politehnica Timisoara, Romania), Timisoara, Romania, p. 110-114, April 6-8, 2006.
17.Lorentz JÄNTSCHI, Sorana-Daniela BOLBOACA, Modeling the Octanol-Water Partition Coefficient of Substituted Phenols: the Use of Structure Information, Third Humboldt Conference on Computational Chemistry, InnosLab Ltd. , ISBN 954-323-199-0 & 978-954-323-199-7, Varna, Bulgaria, p. 65, June 24-28, 2006.
18. Stefan TIGAN, Lorentz JÄNTSCHI, Sorana-Daniela BOLBOACA, Modeling Herbicidal Activity of a Substituted Triazines Class by Integration of Compounds Complex Structural Information, XXIII International Biometric Conference, International Biometric Society, N/A, Montreal, Quebec, Canada, TP1.219 (509.pdf on CD), July 16-21, 2006.
19.Lorentz JÄNTSCHI, Sorana-Daniela BOLBOACA, Online System for Molecular Descriptors Family on Structure-Activity Relationships: Assessment and Characterization of Biologic Active Compounds, 6th European Conference on Computational Chemistry, European Association for Chemical and Molecular Sciences, N/A, Tale, Slovakia, September 3-7, 2006.
20. Sorana Daniela BOLBOACA, Lorentz JÄNTSCHI, Activity Characterization of Triazines Analogues: Statistical Parameters for Models Assessment, International Symposium on Organic Chemistry, December 9-12, 2006, Avangard Prisma, ISBN 954-323-243-1 & 978-954-323-243-7, Sofia, Bulgaria, p. 48-49 [Plenary oral presentation], December 9-12, 2006.
21. Lorentz JÄNTSCHI, Sorana Daniela BOLBOACA, Molecular Descriptors Family on Structure-Activity and Structure-Property Relationships: Results, SizeMat: Workshop on Size-Dependent Effects in Materials for Environmental Protection and Energy Application, Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences [http://sizemat.igic.bas.bg], FP6: EC-INCO-CT-2005-016414 Specific Support Action, Varna, Bulgaria, p. 14-15 [Plenary oral presentation], May 25-27, 2006.
22. Lorentz JÄNTSCHI, Mircea V. DIUDEA, Subgraphs by Pairs of Vertices, TOPMOL2006 - 20 Years Anniversary of Molecular Topology at Cluj, Babes-Bolyai University, CEEx M3 PR-D11-PT00-41, Cluj-Napoca, Romania, p. 16 [Plenary oral presentation], September 25-30, 2006.
23. Lorentz JÄNTSCHI, Carmen Elena STOENOIU, Sorana Daniela BOLBOACA, Use of Graph Polynomials for Characterization of Alkanes Properties, International Symposium on Organic Chemistry, December 9-12, 2006, Avangard Prisma, ISBN 954-323-243-1 & 978-954-323-243-7, Sofia, Bulgaria, p. 87-88, December 9-12, 2006.
24. Lorentz JÄNTSCHI, Madalina Ana VALEANU, Sorana Daniela BOLBOACA, Rapid Programming of Relational Databases Applications (in Romanian), AcademicDirect & AcademicPres, , ISBN: 973-86211-5-1 & 978-973-86211-5-2 (AcademicDirect) && ISBN 973-744-044-7 & 978-973-744-044-0 (AcademicPres), www & Cluj-Napoca, Internet & Romania, 233 p., 2006.
25. Lorentz JÄNTSCHI, Sorana BOLBOACA, Results from the Use of Molecular Descriptors Family on Structure Property/Activity Relationships, International Journal of Molecular Sciences, Molecular Diversity Preservation International, ISSN 1422-0067, www & Basel, Internet & Switzerland, 8(3), p. 189-203, 2007.
26. Carmen Elena STOENOIU, Sorana Daniela BOLBOACA, Lorentz JÄNTSCHI, Characterization of Marine Sediments Toxicity based on Structural Information, Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences [http://sizemat.igic.bas.bg], FP6: EC-INCO-CT-2005-016414 Specific Support Action, Plovdiv, Bulgaria, p. 54, April 19-21, 2007.
27. Sorana Daniela BOLBOACA, Lorentz JÄNTSCHI, Modeling the Property of Compounds from Structure: Statistical Methods for Models Validation, Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences [http://sizemat.igic.bas.bg], FP6: EC-INCO-CT-2005-016414 Specific Support Action, Plovdiv, Bulgaria, p. 71, April 19-21, 2007.
28. Sorana D. BOLBOACA, Lorentz JÄNTSCHI, Data Mining on Structure-Activity/Property Relationships Models, ECCC11- The 11th Electronic Computational Chemistry Conference, online, Monmouth University, New Jersey, USA, N/A, www, Internet, paper #29, April 2-30, 2007.
29. Lorentz JÄNTSCHI, Sorana-Daniela BOLBOACA, Modeling the Octanol-Water Partition Coefficient of Substituted Phenols by the Use of Structure Information, International Journal of Quantum Chemistry, Wiley InterScience, ISSN 0020-7608, eISSN 1097-461X, New York, NY, USA, Volume 107, Issue 8 (Special Issue: Proceedings from the 3rd Humboldt Conference on Computational Chemistry . Issue Edited by Georgi N. Vayssilov, Tzonka Mineva), p. 1736-1744, 2007.
30. Sorana D. BOLBOACA, Lorentz JÄNTSCHI, How Good the Characteristic Polynomial Can Be for Correlations?, International Journal of Molecular Sciences, Molecular Diversity Preservation International, ISSN 1422-0067, www & Basel, Internet & Switzerland, 8(4), p. 335-345, 2007.
31. Lorentz JÄNTSCHI, Sorana D. BOLBOACA, The Jungle of Linear Regression Revisited, Leonardo Electronic Journal of Practices and Technologies, AcademicDirect, ISSN 1583-1078, www, Internet, 6(10), p. 169-187, 2007.
32. Lorentz JÄNTSCHI, Characteristic and Counting Polynomials of Nonane Isomers, AcademicDirect, , ISBN 973-86211-3-5 & ISBN 980-973-86211-3-8, www, Internet, p. 101, 2007.
33. Sorana D. BOLBOACA, Lorentz JÄNTSCHI, Modelling the Inhibitory Activity on Carbonic Anhydrase I of Some Substituted Thiadiazoleand Thiadiazoline-Disulfonamides: Integration of Structure Information, Computer-Aided Chemical Engineering, Elsevier Netherlands & UK, eISSN 1570-7946, Amsterdam, Netherlands, 24(2007), p. 965-970, 2007.
34. Lorentz JÄNTSCHI, Sorana D. BOLBOACA, Antiallergic Activity of Substituted Benzamides: Characterization, Estimation and Prediction, Clujul Medical, Editura Iuliu Hatieganu, ISSN 1222-2119, Cluj-Napoca, Romania, LXXX(1), p. 125-132, 2007.
35. Lorentz JÄNTSCHI, Carmen Elena STOENOIU, Sorana-Daniela BOLBOACA, A Formula for Vertex Cuts in b-Trees, Fourth International Conference of Applied Mathematics and Computing, August 12-18, 2007, University of Chemical Technology and Metallurgy Sofia & Technical University of Plovdiv, Short communication, presented on August 15, from 12.10 to 12.20, Plovdiv, Bulgaria, p. 233, 2007.
36. Lorentz JÄNTSCHI, Sorana-Daniela BOLBOACA, Cristina Maria FURDUI, Characteristic and Counting Polynomials on Modeling Nonane Isomers Properties, Fourth International Conference of Applied Mathematics and Computing, August 12-18, 2007, University of Chemical Technology and Metallurgy Sofia & Technical University of Plovdiv, Invited lecture, presented on August 15, from 12.20 to 13.00, Plovdiv, Bulgaria, p. 234, 2007.
37. Sorana-Daniela BOLBOACA, Lorentz JÄNTSCHI, Structure-Property Based Model Estimation of Alkanes Boiling Points, Fourth International Conference of Applied Mathematics and Computing, August 12-18, 2007, University of Chemical Technology and Metallurgy Sofia & Technical University of Plovdiv, Invited lecture, presented on August 13, from 18.30 to 19.00, Plovdiv, Bulgaria, p. 48, 2007.
38. Sorana D. BOLBOACA, Lorentz JÄNTSCHI, Data Mining on Structure-Activity/Property Relationships Models, World Applied Sciences Journal, IDOSI Publications, ISSN 1818-4952, www, Internet & Faisalabad, Pakistan, 2(4), p. 323-332, 2007.
[keywords] => Structure-Activity Relationships (SARs); Research Management (RM)
[acknowledgment] => Grants: ET36/2005 & ET108/2006.