Chemoinformatics Research
Publications
 Publications in international peer reviewed journals

49. Melagraki, G., Ntougkos, E., Rinotas, V., Papaneophytou, C., Leonis, G., Mavromoustakos, T., Kontopidis, G., Douni, E., Afantitis, A*., Kollias, G. Cheminformatics-aided discovery of small-molecule Protein-Protein Interaction (PPI) dual inhibitors of Tumor Necrosis Factor (TNF) and Receptor Activator of NF-κB Ligand (RANKL) (2017) PLoS Computational Biology, 13 (4), art. no. e1005372 (link)

48. Anthi Mettou, Christos Papaneophytou, Georgia Melagraki, Anna Maranti, Fotini Liepouri, Polyxeni Alexiou, Athanasios Papakyriakou, Elias Couladouros, Elias Eliopoulos, Antreas Afantitis*, George Kontopidis Aqueous Solubility Enhancement for Bioassays of Insoluble Inhibitors and QSPR Analysis: A TNF-α Study SLAS DISCOVERY (link)

47. Vrontaki E, Melagraki G, Kaffe E, Mavromoustakos T, Kokotos G, Aidinis V, Afantitis A*. Computer Aided Drug Design Approaches for Identification of Novel Autotaxin (ATX) Inhibitors. Curr Med Chem. 2016;23(17):1708-24. (link)

46. Eleni Vrontaki, Georgia Melagraki, Antreas Afantitis,* Thomas Mavromoustakos, George Kollias Searching for novel Janus kinase-2 inhibitors using a combination of pharmacophore modeling, 3D QSAR studies and virtual screening (2017) Mini-Reviews in Medicinal Chemistry, 17 (3), pp. 268-294 (link).


45. Melagraki G, Afantitis A*. Editorial: Towards Open Access for Cheminformatics. Comb Chem High Throughput Screen. 2016;19(4):260-1. (link)

44. Eleni Vrontaki, Georgia Melagraki, Stella Voskou, Marios S. Phylactides, Thomas Mavromoustakos, Marina Kleanthous, Antreas Afantitis*, “Development of a predictive pharmacophore model and a 3D-QSAR study for an in silico screening of new potent BCR-ABL kinase inhibitors”  (2017) Mini-Reviews in Medicinal Chemistry, 17 (3), pp. 188-204 (link).

43. Melagraki Georgia*; Afantitis Antreas* A Risk Assessment Tool for the Virtual Screening of Metal Oxide Nanoparticles through Enalos InSilicoNano Platform Current Topics in Medicinal Chemistry, Volume 15, Number 18, September 2015, pp. 1827-1836(10) 2015 (link)

42. Antreas Afantitis*, Georgia Melagraki* Editorial (Thematic Issue: Advances in Cheminformatics: Drug Discovery, Computational Toxicology and Nanomaterials (Part II)) Combinatorial Chemistry & High Throughput Screening, Volume 18, Number 4, May 2015, pp. 333-334(2) 2015 (link)

41.  Georgia Melagraki*, Antreas Afantitis* Editorial (Thematic Issue: Advances in Cheminformatics: Drug Discovery, Computational Toxicology and Nanomaterials (Part I) Combinatorial Chemistry & High Throughput Screening, Volume 18, Number 3, January 2015, pp. 236-237(2) 2015 (link)

40. Tahsin Kellici, Dimitrios Ntountaniotis, Eleni Vrontaki, George Liapakis, Panagiota Moutevelis-Minakakis, George Kokotos, Sotiris Hadjikakou, Andreas G. Tzakos, Antreas Afantitis, Georgia Melagraki, Sharon Bryant, Thierry Langer, Vincenzo Di Marzo, Thomas Mavromoustakos "Rational Drug Design Paradigms: The Odyssey for designing better Drugs"  Combinatorial Chemistry & HighThroughput Screening Volume 18 - Number 3 Pp: 238 - 256 2015 (link)

39. Vrontaki, E., Melagraki, G., Mavromoustakos, T., Afantitis, A. Exploiting ChEMBL database to identify indole analogs as HCV replication inhibitors Methods Volume 71, 1 January 2015, Pages 4–13 (link)

38. Afantitis, A. Editorial Combinatorial Chemistry & High Throughput Screening, 2014, Vol. 17, No. 5 395 2014 (link)

37. E. Vrontaki, G. Melagraki*, T. Mavromoustakos, A. Afantitis*. Searching for Anthranilic Αcid-Βased Thumb Pocket 2 HCV NS5B Polymerase Inhibitors through a Combination of Molecular Docking, 3D-QSAR and Virtual Screening Journal of Enzyme Inhibition and Medicinal Chemistry DOI:10.3109/14756366.2014.1003925 (link)

36. E. Vrontaki, G. Leonis, A. Avramopoulos, M. G. Papadopoulos, M. Simc ic, S. G. Grdadolnik, A. Afantitis, G. Melagraki, S. K. Hadjikakou, and T. Mavromoustakos. Stability and binding effects of silver(I) complexes at lipoxygenase-1 Journal of Enzyme Inhibition and Medicinal Chemistry 2015 30(4):539-49 (link)

35. Georgia Melagraki*, Antreas Afantitis*, Enalos InSilicoNano Platform: An online decision support tool for the design and virtual screening of nanoparticles  RSC Advances 2014, 4, 50713-50725 2014 (link)

34. E. Tzanetou, S. Liekens, K.M. Kasiotis, G. Melagraki, A. Afantitis, N. Fokialakis, S.A. Haroutounian Antiproliferative Novel Isoxazoles: Modeling, Virtual Screening, Synthesis, and Bioactivity European Journal of Medicinal Chemistry Volume 81, 23 June 2014, Pages 139–149 (link)

33. Afantitis, A. Editorial (2013) Combinatorial Chemistry and High Throughput Screening, 16 (10), p. 763. (link)

32. Zhang, L., Sedykh, A., Tripathi, A., Zhu, H., Afantitis, A., Mouchlis, V.D., Melagraki, G., Rusyn, I., Tropsha, A. Identification of putative estrogen receptor-mediated endocrine disrupting chemicals using QSAR- and structure-based virtual screening approaches (2013) Toxicology and Applied Pharmacology, 272 (1), pp. 67-76. (link), (Top 25 Hottest Articles July -September 2013)

31. Melagraki*, G., Afantitis*, A. “Enalos KNIME nodes: Exploring corrosion inhibition of steel in acidic medium” (2013) Chemometrics and Intelligent Laboratory Systems, 123, pp. 9-14. (link)

 30. Agelis, G., Resvani, A., Koukoulitsa, C., Tůmová, T., Slaninová, J., Kalavrizioti, D., Spyridaki, K., Afantitis, A., Melagraki, G., Siafaka, A., Gkini, E., Megariotis, G., Grdadolnik, S.G., Papadopoulos, M.G., Vlahakos, D., Maragoudakis, M., Liapakis, G., Mavromoustakos, T., Matsoukas, J. “Rational design, efficient syntheses and biological evaluation of N,N'-symmetrically bis-substituted butylimidazole analogs as a new class of potent Angiotensin II receptor blockers” (2013) European Journal of Medicinal Chemistry, 62, pp. 352-370. (link)

 29. Comparative Binding Effects of Aspirin and Anti-Inflammatory Cu Complex in the Active Site of LOX-1  E. Vrontaki, G. Leonis, M. G. Papadopoulos, M. Simcic, S. Golic Grdadolnik, A. Afantitis, G. Melagraki, S. K. Hadjikakou, and T. Mavromoustakos  J. Chem. Inf. Model., 2012, 52 (12), pp 3293–3301 (abstract)

28. Fotakis, C., Megariotis, G., Christodouleas, D., Kritsi, E., Zoumpoulakis, P., Ntountaniotis, D., Zervou, M., Potamitis, C., Hodzic, A., Pabst, G., Rappolt, M., Mali, G., Baldus, J., Glaubitz, C., Papadopoulos, M.G., Afantitis, A., Melagraki, G., Mavromoustakos, T. Comparative study of the AT 1 receptor prodrug antagonist candesartan cilexetil with other sartans on the interactions with membrane bilayers (2012) Biochimica et Biophysica Acta - Biomembranes, 1818 (12), pp. 3107-3120.(link)

27. Mouchlis, Varnavas; Melagraki, Georgia*; Mavromoustakos, Thomas; Kollias, George; Afantitis, Antreas* "Molecular modeling on pyrimidine- urea inhibitors of TNF-α production: an integrated approach using a combination of molecular docking, classification techniques and 3D-QSAR CoMSIA" J. Chem. Inf. Model., 2012, 52 (3), pp 711–723 (abstract

26. G. Melagraki* & A. Afantitis* Ligand and structure based virtual screening strategies for hit-finding and optimization of hepatitis C (HCV) inhibitors Curr. Med Chem. 2011 18(17) 2612-2619. (Pdf)

25. 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 46 (2011) 497-508 (Pdf)

24. 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) 

23. Stefanou, V.; Matiadis, D.; Melagraki, G.; Afantitis, A.; Athanasellis, G.; Igglessi-Markopoulou, O.; McKee, V.; Markopoulos, J. Functionalized 4-Hydroxy Coumarins: Novel Synthesis, Crystal Structure and DFT Calculations. Molecules 2011, 16, 384-402 (Pdf)

22. 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) 

21. 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)

20. 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)

19. 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

18. 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)

17. 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)
 

16. 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)

15. 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) 

14. 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)

13. 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) 

12. 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)

11. 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)

10. 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)

9. 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 

8. 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)

7. 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)

6. 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)

5. 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)

4. 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)

3. 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)

2. 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)

1. A. Detsi, A. Afantitis, G. Athanasellis, J. Markopoulos, O. Igglessi-Markopoulou and CK Skylaris. “Cyclisation of Novel Amino Oxo Esters to Tetramic Acids - Density Functional Theory Study of the Reaction Mechanism” European Journal of Organic Chemistry 2003, 23, 4593-4600. (Pdf)

 


 


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