Chemoinformatics Research
International Conferences Part1

Papers or extended abstracts in international conferences

1. G. Melagraki, K. Makridima, A. Afantitis, H. Sarimveis and O. Igglesi-Markopoulou, “A novel QSTR model to predict toxicity of aromatic compounds based on the RBF neural network architecture”, The 11th International Workshop on Quantitative Structure-Activity Relationships in Environmental Sciences (QSAR 2004), Liverpool, England, 2004.

2. K. Makridima, A. Afantitis, G. Melagraki, P. Patrinos, H. Sarimveis and O. Igglesi-Markopoulou, “Using the Radial Basis Function (RBF) neural network architecture to develop QSARs for the prediction of the toxicity of phenols in Tetrahymena pyriformis”, The 11th International Workshop on Quantitative Structure-Activity Relationships in Environmental Sciences (QSAR 2004), Liverpool, England, 2004.

3. A. Afantitis, G. Melagraki, K. Makridima, H. Sarimveis and O. Igglesi-Markopoulou, “A QSTR model for the prediction of paraffins and cycloalkanes boiling points using RBF neural networks and topological indices”, The 11th International Workshop on Quantitative Structure-Activity Relationships in Environmental Sciences (QSAR 2004), Liverpool, England, 2004.

4. A. Afantitis, G. Melagraki, K. Makridima, H. Sarimveis and O. Igglesi-Markopoulou, “A QSPR model for the prediction of polyacenes properties using RBF neural networks and topological indices”, The 11th International Workshop on Quantitative Structure-Activity Relationships in Environmental Sciences (QSAR 2004), Liverpool, England, 2004.

5. G. Melagraki, A. Afantitis, H. Sarimveis, O. Igglesi-Markopoulou, J. Markopoulos. Carbonic Anhydrase II Inhibitors: QSAR study using topological indices for a large set of sulfonamides. 6th Medicinal Chemistry Conference: Medicinal Chemistry Drug Discovery and Design, 2005.
 
6. A. Afantitis, G. Melagraki, H. Sarimveis, O. Igglesi-Markopoulou, J. Markopoulos. A novel approach to build QSAR models for a large group of HEPT derivatives. 6th Medicinal Chemistry Conference: Medicinal Chemistry Drug Discovery and Design, 2005.

7. K. Makridima, A. Afantitis, G. Melagraki, H. Sarimveis, O. Igglesi-Markopoulou, A QSAR study on the inhibitory activity of set of compounds (1-phenylbenzimidazoles) against the platelet – derived growth factor receptor (PDGFR). 6th Medicinal Chemistry Conference: Medicinal Chemistry Drug Discovery and Design, 2005.
 
8. G. Melagraki, A. Afantitis, H. Sarimveis, P.A Koutentis, O. Igglesi-Markopoulou and J. Markopoulos.” Density Functional Theory study of 3-acyl tetramic acids complexes with metal ions” 8th FIGIPAS Meeting in Inorganic Chemistry, Athens, Greece, 2005.

9. L. Costantinou, E. Stefanis, C. Panayiotou, V. Vassiliades, A. Afantitis, G. Melagraki, O. Igglesi-Markopoulou. Computer-Aided Molecular Design Using a Linear Group Contribution Method for the Prediction of Pure Component Properties: Application to Solvent Selection. 22nd European Symposium on Applied Thermodynamics June 28th 2006 Denmark.

10. A. Afantitis, G. Melagraki, H. Sarimveis, P.A Koutentis, J. Markopoulos, O. Igglessi-Markopoulou “Investigation of Substituent Effect of Thiazole and Oxodiazole Butanoic Acids as Potent ανβ3 receptor antagonists using QSAR and Virtual Screening Techqiques” International Symposium on Chemistry, Biology & Chemistry, Paphos, Cyprus, 2006.

11. G. Melagraki, A. Afantitis, H. Sarimveis, P.A Koutentis, J. Markopoulos, O. Igglessi-Markopoulou “Virtual Screening of Biaryl Piperidine and 4-Amino-2-Biarylbutylureas as MCH1 Receptor Antagonists Using a Validated QSAR Model and Pharmacophore” International Symposium on Chemistry, Biology & Chemistry, Paphos, Cyprus, 2006.

12. A. Afantitis, G. Melagraki, H. Sarimveis, P.A Koutentis, J. Markopoulos, O. Igglessi-Markopoulou “A QSPR Approach to Predict Aromaticity via Diamagnetic Susceptibility“ The 16th European Symposium on Quantitative Structure-Activity Relationships & Molecular Modelling. 10/9-17/9 2006. Italy.

13. G. Melagraki, A. Afantitis, H. Sarimveis, P.A Koutentis, J. Markopoulos, O. Igglessi-Markopoulou “Optimization of Histone Deacetylase Inhibitors using Classification Techniques and Virtual Screening“ The 16th European Symposium on Quantitative Structure-Activity Relationships & Molecular Modelling. 10/9-17/9 2006 Italy.

14. G. Melagraki, A. Afantitis, H. Sarimveis, P.A Koutentis, A. Detsi, J. Markopoulos, O. Igglessi-Markopoulou ‘A novel QSAR model for predicting inhibition of parasite cGMP-dependent protein kinase’, 3rd COST B22 Annual Congress, 1-4/10/06, Athens.

15. G. Melagraki, A. Afantitis, H. Sarimveis, P. A. Koutentis and O. Igglessi-Markopoulou, Identification of a series of novel derivatives as potent histone deacetylase (HDAC) inhibitors by a ligand - based virtual screening optimized procedure, Latest Advances in Drug Discovery and Development InterAction Meeting 15-19 October 2007 Bryn Mawr College Philadelphia PA USA.

16. A. Afantitis, G. Melagraki, H. Sarimveis, P. A. Koutentis and O. Igglessi-Markopoulou. Optimization of Genotype 1 HCV Polymerase Inhibitors Using QSAR and Virtual Screening Techniques, Latest Advances in Drug Discovery and Development InterAction Meeting, 15-19 October 2007 Bryn Mawr College Philadelphia PA USA.

17. A. Afantitis, L. Zacharia, G. Melagraki and G. Kollias Translating in vivo data to predictive in silico animal models for chronic inflammatory diseases Latest Advances in Drug Discovery and Development InterAction Meeting, 15-19 October 2007 Bryn Mawr College Philadelphia PA USA.

18. H. Sarimveis, P. Sopasakis, A. Afantitis, G. Melagraki, “A model predictive control approach for optimal drug administration” ICheapP-9, 10-13/05/2009, Rome Italy.

 19. A. Afantitis, G. Melagraki, O. Igglessi-Markopoulou and G. Kollias “An in silico workflow for the identification and virtual screening of novel Rheumatoid Arthritis inhibitors” 2nd International MUGEN Conference on Animal Models for Human Immunological disease, Athens 8 – 10 October 2009.

20. G. Melagraki, A. Afantitis, P. A. Koutentis, and G. Kollias “ Multi Objective Structural optimization of MEK inhibitors based on their inhibition activity and ADME properties” 2nd International MUGEN Conference on Animal Models for Human Immunological disease’ Athens 8 – 10 October 2009.

21. A. Afantitis, G. Melagraki, O. Igglessi-Markopoulou and G. Kollias "A Novel QSAR Model for Modelling and Predicting TNF-α Inhibition by Small Molecules" A 2nd INTERNATIONAL CONFERENCE ON DRUG DISCOVERY AND THERAPY February 1– 4, 2010, Dubai Men's College, Dubai, UAE.

22. G. Melagraki, A. Afantitis, P.. A. Koutentis and G. Kollias " Prediction of MEK Inhibition and Oral Bioavailability of Novel Isothiazole Derivatives using In Silico Techniques" A 2nd INTERNATIONAL CONFERENCE ON DRUG DISCOVERY AND THERAPY February 1– 4, 2010, Dubai Men's College, Dubai, UAE.

23. A. Afantitis, G. Melagraki, H. Sarimveis, L. Zhang, H. Zhu and A. Tropsha “Combinatorial QSAR modeling of toxicity data using 2D & 3D chemical descriptors”. 18th European Symposium on Quantitative Structure-Activity Relationships, Rhodes, Greece, September 19-24, 2010.

24. L. Zhang, H. Zhu, A. Afantitis, G. Melagraki, H. Sarimveis, I. Rusyn and A. Tropsha “Quantitative Structure-Activity Relationship (QSAR) Modeling of Estrogen Receptor (ER) Binding Affinity and Virtual Screening for Potential Endocrine Disrupting Compounds (EDCs)”  Society of Toxicology Meeting, Washington D.C, USA, March 6-10, 2011.

25. G. Melagraki, V. Mouchlis, G. Papadatos, H. Sarimveis and A. Afantitis, "Ligand - based in silico modeling for the prediction and the identification of Tpl2 inhibitors" OpenTox InterAction Meeting Innovation in Predictive Toxicology In Vitro and In Silico Modelling, Applications, REACH, Risk Assessment 9-12 August 2011 Technical University of Munich, Munich, Germany.

26. A. Afantitis, G. Melagraki and G. Kollias, "A Decision Support System for the Identification of Synthetically Accessible Rheumatoid Arthritis Inhibitors" The 29th Cyprus-Camerino-Noordwijkerhout Trends in Drug Research Medicinal Chemistry EFMC Symposium" October 2-7, 2011, Limassol, Cyprus.

27. Georgia Melagraki, Antreas Afantitis  “Robust, validated and predictive combinatorial HCV QSAR models” COST CM0602 Final Conference Slovakia, Smolenice Castle, June 11-14, 2011.

28. Antreas Afantitis, Georgia Melagraki, A Novel QSAR Model for Modelling and Predicting Murine Double Minute 2 (MDM2)-p53 Inhibition by Small Molecules, COST CM0602 Final Conference Slovakia, Smolenice Castle, June 11-14, 2011.

29. G. Melagraki, A. Afantitis, E. Ntougkos, O. Igglessi- Markopoulou, G. Kollias, Targeting Promising Inhibitors for Rheumatoid Arthiris: A Multi Step Chemoinformatics Approach, 15th Hellenic Symposium on Medicinal Chemistry, May 25-27 2012.

30. J. Markopoulos, V. Stefanou, D. Matiadis, M. Fousseki, F. Kokalari, O.Markopoulou, V. Mc Kee, G. Melagraki, A. Afantitis, Synthesis, X-Ray Structure Investigation and DFT Calculations of Zn(II)
 

 



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