Melagraki Georgia MBA, PhD

Email: geomel [at] ntua [dot] gr or georgiamelagraki [at] gmail [dot] com

Research Interests: Chemoinformatics, Bioinformatics, Prediction of Polymers Properties, Computer Aided Molecular Design (CAMD), Computer Aided Materials Design (CAMD), Molecular Modeling, Quantitative Structure Activity Relationships (QSAR), Quantitative Structure Property Relationships (QSPR), Drug Discovery, Lead Identification – Optimization, Virtual Screening and Synthesis of Organic Compounds, χημειοπληροφορική, βιοπληροφορική

Publications

24. A. Afantitis, G. Melagraki, P.A. Koutentis, H. Sarimveis, G. Kollias. Ligand - based virtual screening procedure for the prediction and the identification of novel β-amyloid aggregation inhibitors using Kohonen Maps and Counterpropagation Artificial Neural Networks, European Journal of Medicinal Chemistry (2010), doi: 10.1016/j.ejmech.2010.11.029 (Pdf)

23. G. Melagraki, Α. Afantitis,  H. Sarimveis, P.A. Koutentis, O. Igglessi – Markopoulou and G. Kollias "In Silico Exploration for Identifying Structure–Activity Relationship of MEK Inhibition  and Oral Bioavailability for Isothiazole Derivatives" Chemical Biology & Drug Design 2010; 76: 397–406 (Pdf)

22. Valentina  Stefanou , Dimitris  Matiadis , Georgia  Melagraki ,Antreas  Afantitis , Giorgos  Athanasellis , Olga  Igglessi-Markopoulou, Vickie  McKee , John  Markopoulos "Functionalized 4-Hydroxy Coumarins: Novel Synthesis, Crystal Structure and DFT Calculations" Molecules (accepted)

21. Hardy B, Douglas N, Helma C, Rautenberg M, Jeliazkova N, Jeliazkov V, Nikolova I, Benigni R, Tcheremenskaia O, Kramer S, Girschick T, Buchwald F, Wicker J, Karwath A, Gütlein M, Maunz A, Sarimveis H, Melagraki G, Afantitis A, Sopasakis P, Gallagher D, Poroikov V, Filimonov D, Zakharov A, Lagunin A, Gloriozova T, Novikov S, Skvortsova N, Druzhilovsky D, Chawla S, Ghosh I, Ray S, Patel H, Escher S. "Collaborative development of predictive toxicology applications" J Cheminform. 2010 Aug 31;2(1):7 (Pdf)

20. Αntreas Afantitis, Georgia Melagraki,   H. Sarimveis, P.A. Koutentis, O. Igglessi – Markopoulou and G. Kollias  "A combined LS-SVM & MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogues"  Molecular Diversity (2010) 14:225–235  (Pdf)

19. G. Melagraki, Α. Afantitis,  H. Sarimveis, P.A. Koutentis, O. Igglessi – Markopoulou and G. Kollias   "Predictive QSAR workflow for the in silico identification and screening of novel HDAC inhibitors" Molecular Diversity 13 (3), pp. 301-311 (Pdf).

18. G. Melagraki, Α. Afantitis, O. Igglessi-Markopoulou, Α. Detsi, Μ. Κoufaki, C. Kontogiorgis, D.J. Hatzipavlou-Litina ''Synthesis and evaluation of the antioxidant and anti-inflammatory activity of novel coumarin-3-aminoamides and their <alpha>-lipoic acid adducts" European Journal of Medicinal Chemistry, Volume 44, Issue 7, Pages 3020-3026 (Pdf) .Top 25 Hottest Articles April -June 2009

17. Α. Afantitis, G. Melagraki, H. Sarimveis, O. Igglessi – Markopoulou and G. Kollias "A novel QSAR model for predicting the inhibition of CXCR3 receptor by 4-N-aryl-[1,4] diazepane ureas" European Journal of Medicinal Chemistry Volume 44, Issue 2, February 2009, Pages 877-884  (Pdf)

16. G. Melagraki, Α. Afantitis, H. Sarimveis, P.A.  Koutentis, J. Markopoulos and  O. Igglessi –Markopoulou "Identification of a series of novel derivatives as potent HCV inhibitors by a ligand – based virtual screening optimized procedure" Bioorganic & Medicinal Chemistry 2007 15 7237-7147 (Pdf) (Top 25 Hottest Articles October -December 2007) & (Top 25 Hottest Articles October - December 2008) 

15. Α. Afantitis, G. Melagraki, H. Sarimveis, P.A.  Koutentis, J. Markopoulos and O. Igglessi – Markopoulou "Development and Evaluation of a QSPR Model or the Prediction of Diamagnetic Susceptibility" QSAR Comb. Sci. 27, 2008, No. 4, 432 – 436 (Pdf)

14. G. Melagraki, Α. Afantitis, H. Sarimveis, P.A.  Koutentis, J. Markopoulos and  O.Igglessi –Markopoulou "Optimization of Biaryl Piperidine and 4-Amino-2-biarylurea MCH1 Receptor Antagonists using QSAR Modeling, Classification Techniques and Virtual Screening", Journal of Computer-Aided Molecular Design 2007 21 251-267. (Pdf) 

13. G. Melagraki , Α. Afantitis, H. Sarimveis, P.A.  Koutentis, J. Markopoulos and  O. Igglessi –Markopoulou "A novel QSPR model to predict θ (lower critical solution temperature) in polymer solutions using molecular descriptors" Journal of Molecular Modeling 2007 13 55-64 (Pdf)

12. Α. Detsi, D. Bouloumpasi, K. Proussis, Μ. Κoufaki.,G. Athanasellis, G. Melagraki, A. Afantitis, O. Igglessi-Markopoulou, C. Contogiorgis, D. Hatzipavlou-Litina “Design and Synthesis of Novel Quinolinone-3-aminoamides and Their a-Lipoic Acid Adducts as Antioxidant and Anti-inflammatory Agents”  Journal of Medicinal Chemistry 2007 50 (10) 2450-2458. (Pdf) 

11. A. Afantitis, G. Melagraki, H. Sarimveis, P.A.  Koutentis, J. Markopoulos and O. Igglessi – Markopoulou "A Novel QSAR Model for Modeling and Predicting Induction of Apoptosis by 4-Aryl-4H-chromenes". Bioorganic and Medicinal Chemistry 2006 14, 6686-6694 (Pdf)

10. Α. Afantitis, G. Melagraki, H. Sarimveis, P.A.  Koutentis, J. Markopoulos and O. Igglessi – Markopoulou "Prediction of Intrinsic Viscosity in Polymer-Solvent Combinations using a QSPR model" Polymer 2006 47 3240-3248. (Pdf)

9. Α. Afantitis, G. Melagraki, H. Sarimveis, P.A.  Koutentis, J. Markopoulos and  O. Igglessi –Markopoulou “A Novel QSAR Model for Evaluating and Predicting the Inhibition of Dipeptidyl Aspartyl Fluoromethylketones” QSAR & Combinatorial Science 2006 25 928-935 (Pdf)

8. Α. Afantitis, G. Melagraki, H. Sarimveis, P.A.  Koutentis, J. Markopoulos and  O. Igglessi – Markopoulou “Investigation of Substituent Effect of 1-(3,3-Diphenylpropyl) - Piperidinyl Phenylacetamides  Amides on CCR5 Binding Affinity using QSAR and Virtual Screening  Techniques” Journal of Computer-Aided  Molecular Design 2006 20, 83-95. (Pdf) Highlighted by Drug Discovery Today: Technologies, Volume 3, Issue 4, Winter 2006, Pages 405-411 Advances in virtual screening:  As recent success story 

7. G. Athanasellis, G. Melagraki, A. Αfantitis, K. Makridima, O. Igglessi –Markopoulou. “A simple synthesis of functionalized 2- amino- 3-cyano- 4-chromones by applying the N-Hydroxybenzotriazole methodology” ARKIVOC 2006 (X) 28-34. (Pdf)

6. G. Melagraki, Α. Αfantitis, H. Sarimveis, O. Igglessi –Markopoulou and C.T Supuran “QSAR study on para – substituted aromatic sulfonamides as carbonic anhydrase II inhibitors using topological information indices” Bioorganic and Medicinal Chemistry 2006 14 (4) 1108-1114. (Pdf) Most Cited Paper 2006-2009 Award (Pdf)

5. G. Melagraki, Α. Αfantitis, H. Sarimveis, O. Igglessi -Markopoulou, A. Alexandridis  "A novel RBF neural network  training methodology to predict toxicity to Vibrio Fischeri" Molecular Diversity 2006 10, 213-221. (Pdf)

4. Α.Afantitis, G. Melagraki, H. Sarimveis, O. Igglessi –Markopoulou, J. Markopoulos and P.A.  Koutentis ‘A Novel Simple QSAR Model for the Prediction of anti-HIV Activity Using Multiple Linear Regression Analysis’ Molecular Diversity 2006 10, 405-414  (Pdf)

3. G. Melagraki, Α. Αfantitis, K.Makridima, H. Sarimveis, O. Igglessi -Markopoulou, “Prediction of toxicity using a novel RBF neural network training methodology”. Journal of Molecular Modeling 2006 12, 297-305 (Pdf)

2. A. Afantitis, G. Melagraki, K. Makridima, A. Alexandridis, H. Sarimveis, O. Igglessi-Markopoulou. “Prediction of High Weight Polymers Glass Transition Temperature Using RBF Neural Networks”, Journal of Molecular Structure: THEOCHEM 2005, 716, 193-198. (Pdf)

1. G. Athanasellis, G. Melagraki, H. Chatzidakis, A. Afantitis, A. Detsi,O. Igglessi-Markopoulou, J. Markopoulos “Novel Short-Step Synthesis of Functionalized γ-Phenyl-β-Hydroxybutenoates and their Cyclization to 4-Hydroxy Coumarins via the N-Hydroxybenzotriazole Methodology” Synthesis, 2004, 11, 1775-1782. (Pdf)