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Novel drug targets in 2021,
Sorin Avram , Liliana Halip , Ramona Curpan & Tudor I. Oprea,
Nature Reviews Drug Discovery, 21, 328, (2022).
Large-scale comparison between the diffraction-component precision indexes favors Cruickshank’s Rfree function,
Avram Sorin, Neanu Cristian,
J. Serb. Chem. Soc., 2022, Volume 87, Issue 3, Pages: 321-330
Novel drug targets in 2020,
Sorin Avram , Liliana Halip , Ramona Curpan & Tudor I. Oprea,
Nature Reviews Drug Discovery, 20, 333, (2021).
The B-factor index for the binding site (BFIbs) to prioritize crystal protein structures for docking,
Liliana Halip, Sorin Avram & Cristian Neanu*,
Structural Chemistry, 2021, 32, 1693–1699.
Structure- and ligand- based studies to gain insight into the pharmacological implications of histamine H3 receptor,
Ana Borota*, Liliana Halip, Ramona Curpan, Alina Bora, Sorin Avram, Maria Mracec & Mircea Mracec,
Structural Chemistry, 32, 1141–1149 (2021).
DrugCentral 2021 supports drug discovery and repositioning,
Sorin Avram, Cristian G Bologa, Jayme Holmes, Giovanni Bocci, Thomas B Wilson, Dac-Trung Nguyen, Ramona Curpan, Liliana Halip, Alina Bora, Jeremy J Yang, Jeffrey Knockel, Suman Sirimulla, Oleg Ursu, Tudor I Oprea,
Nucleic Acids Research, Volume 49, Issue D1, 8 January 2021, Pages D1160–D1169.
Off-Patent Drug Repositioning,
Sorin Avram, Ramona Curpan, Liliana Halip, Alina Bora, and Tudor I. Oprea,
Journal of Chemical Information and Modeling 2020 60 (12), 5746-5753.
Novel drug targets in 2019,
Sorin Avram , Liliana Halip , Ramona Curpan & Tudor I. Oprea,
Nature Reviews Drug Discovery, 19, 300, (2020).
Partial Least Squares Discriminant Analysis and 3D Similarity Perspective Applied to Analyze Comprehensively the Selectivity of Glycogen Synthase Kinase 3 Inhibitors,
Luminita Crisan,Sorin Avram,Ludovic Kurunczi,Liliana Pacureanu,
Molecular Informatics, 39, no 6 (January 2020).
In silico studies on smoothened human receptor and its antagonists in search of anticancer effects,
Borota Ana*, Sorin Avram, Ramona Curpan, Alina Bora, Daniela Varga, Liliana Halip and Luminita Crisan**,
Journal of the Serbian Chemical Society 2020 85, Issue 3, 335-346.


Portraying the selectivity of GSK-3 inhibitors towards CDK-2 by 3D similarity and molecular docking,
Pacureanu Liliana, Sorin Avram, Alina Bora, Ludovic Kurunczi, and Luminita Crisan,
Structural Chemistry, 330, 911–923 (2019).
Enhancing Molecular Promiscuity Evaluation Through Assay Profiles,
Sorin Avram, Ramona Curpan, Alina Bora, Cristian Neanu & Liliana Halip,
Pharmaceutical Research, 35, 240 (2018).
Design, Synthesis and Biological Activity Evaluation of S-Substituted 1H-5-Mercapto-1,2,4-Triazole Derivatives as Antiproliferative Agents in Colorectal Cancer,
Marius Mioc, Sorin Avram, Vasile Bercean, Ludovic Kurunczi, Roxana M. Ghiulai*, Camelia Oprean, Dorina E. Coricovac, Cristina Dehelean, Alexandra Mioc, Mihaela Balan-Porcarasu, Calin Tatu and Codruta Soica,
Front. Chem. 6:373 (2018).
Modeling Kinase Inhibition Using Highly Confident Data Sets,
Sorin Avram, Alina Bora, Liliana Halip, and Ramona Curpăn,
J. Chem. Inf. Model. 2018, 58, 5, 957–967.
Design, synthesis and pharmaco-toxicological assessment of 5-mercapto-1,2,4-triazole derivatives with antibacterial and antiproliferative activity,
Marius Mioc, Codruta Soica, Vasile Bercean, Sorin Avram, Mihaela Balan‑Porcarasu, Dorina Coricovac, Roxana Ghiulai, Delia Muntean, Florina Andrica, Cristina Dehelean*, Demetrios A. Spandidos, Aristides M. Tsatsakis, Ludovic Kurunczi,
International Journal of Oncology, 50, no. 4 (2017): 1175-1183.
Pharmacophore-based screening and drug repurposing exemplified on glycogen synthase kinase-3 inhibitors,
Luminita Crisan, Sorin Avram & Liliana Pacureanu,
Molecular Diversity, 21, 385–405 (2017).
Synthesis, Characterization and Antiproliferative Activity Assessment of a Novel 1H-5-mercapto-1,2,4 Triazole Derivative,
Marius Mioc, Sorin Avram, Vasile Bercean, Mihaela Balan Porcarasu, Codruta Soica, Razvan Susan, Ludovic Kurunczi,
Revista de Chimie, 2017, 68, Issue 4, 745-747.
Predictive Models for Fast and Effective Profiling of Kinase Inhibitors,
Alina Bora, Sorin Avram*, Ionel Ciucanu, Marius Raica, and Stefana Avram,
J. Chem. Inf. Model. 2016, 56, 5, 895–905.
Estrogen receptor mutations found in breast cancer metastases integrated with the molecular pharmacology of selective ER modulators,
V.C. Jordan, R. Curpăn, P.Y. Maximov,
J. Natl. Cancer Inst., 2015, 107(6).
Reply to “Quantitative structure–affinity relationship study of azo dyes for cellulose fibers by multiple linear regression and artificial neural network”,
S. Funar-Timofei, Ludovic Kurunczi,
Dyes and Pigments, 2015, 113, 325–326.


Structure-function relationships of estrogenic triphenylethylenes related to endoxifen and 4-hydroxytamoxifen,
P.Y. Maximov, C.B. Myers, R.F. Curpăn, J.S. Lewis-Wambi, V.C. Jordan,
J. Med. Chem., 2010, 53(8), 3273-3283.
Highly efficient synthesis and characterization of the GPR30-selective agonist G-1 and related tetrahydroquinoline analogs,
B. Ritwik, C. Ramesh, M. Shorty, R. Curpăn, C. Bologa, L.A. Sklar, T. Oprea, E.R. Prossnitz, J.B. Arterburn,
JOrg. Biomol. Chem., 2010, 8(9), 2252-2259.
ChemProt: a disease chemical biology database,
O. Taboureau, S.K. Nielsen, K. Audouze, N. Weinhold, D. Edsgard, F.S. Roque, I. Kouskoumvekaki, A. Bora, R. Curpăn, T.S, Jensen, S. Brunak, T.I. Oprea,
Nucleic Acids Res., 2010, 39
The selective estrogen receptor modulator bazedoxifene inhibits hormone-independent breast cancer cell growth and down-regulates estrogen receptor α and cyclin D1,
J.S. Lewis-Wambi, H. Kim, R. Curpăn, R. Grigg, M.A. Sarker, C.V. Jordan,
Mol. Pharmacol., 2011, 80(4), 610-620.
A QSAR study using MTD method and Dragon descriptors for a series of selective ligands of α2C adrenoceptor,
A. Borota, M. Mracec, A. Gruia, R. Rad-Curpăn, L. Ostopovici-Halip, M. Mracec,
Eur. J. Med. Chem, 2011, 46(3), 877-884.
Structural determinants of the alpha2 adrenoceptor subtype selectivity,
L. Ostopovici-Halip, R. Curpăn, M. Mracec, C.G. Bologa,
J. Mol. Graph. Model., 2011, 29(8), 1030-1038.
MTD-PLS and docking study for a series of substituted 2-phenylindole derivatives with estrogenic activity,
E. Seclaman, A. Bora, S. Avram, Z. Simon, L. Kurunczi,
Chem. Papers, 2011, 65(4), 566–576.
High-throughput screen for the chemical inhibitors of antiapoptotic bcl-2 family proteins by multiplex flow cytometry, Assay and Drug Development Technologies,
R.F. Curpăn, P.C. Simons, D.Zhai, S.M. Young, M.B. Carter, C.G. Bologa, T.I. Oprea, A.C. Satterthwait, J.C. Reed, B.S. Edwards, et al,
Assay and Drug Development Technologies, 2011, 9(5), 465-474.
PLS-DA - Docking Optimized Combined Energetic Terms (PLSDA-DOCET) Protocol: A Brief Evaluation,
Sorin Avram, Liliana M. Pacureanu, Edward Seclaman, Alina Bora, and Ludovic Kurunczi,
Journal of Chemical Information and Modeling 2011 51 (12), 3169-3179.
Modelling heterocyclic azo dye affinities for cellulose fibres by computational approaches,
S. Funar-Timofei, W.M.F. Fabian, L. Kurunczi, M. Goodarzi, S.T. Ali, Y Van Hayden,
Dyes and Pigments, 2012, 94, 278-289.
In silico classification and virtual screening of maleimide derivatives using projection to latent structures discriminant analysis (PLS-DA) and hybrid docking,
Liliana Pacureanu, Luminita Crisan*, Alina Bora, Sorin Avram & Ludovic Kurunczi,
Monatshefte für Chemie, 143, 1559–1573 (2012).
3D homology model of the α2C-adrenergic receptor subtype,
L. Halip, A.T. Gruia, A. Borota, M. Mracec, R.F. Curpăn, M. Mracec,
Rev.Roum.Chim., 2012, 57(7-8), 763-768.
QSAR study and molecular docking on indirubin inhibitors of Glycogen Synthase Kinase-3,
L. Crisan, L. Pacureanu, A. Bora, S. Avram, L. Kurunczi, Z. Simon,
Cent. Eur. J. Chem., 2013, 11, 63-77.
Challenges in docking 2’-hydroxy and 2’,4’-dihydroxychalcones into the binding site of ALR2,
Sorin Avram, Luminita Crisan, Liliana Pacureanu, Alina Bora, Eduard Seclaman, Monica Balint, Ludovic Kurunczi,
Med Chem. Res., 2013, 22, 3589–3605.
Implementation of PLS discriminant analysis to rank indirubin derivatives against decoys,
L. Crisan, L. Pacureanu, A. Bora, S. Avram, L., Kurunczi,
Cent. Eur. J. Chem., 2013, 11(10), 1644-1656.
Molecular mechanism of action of bisphenol and bisphenol a mediated by oestrogen receptor alpha in growth and apoptosis of breast cancer cells,
S. Sengupta, I. Obiorah, P.Y. Maximov, R. Curpăn, V.C. Jordan,
British Journal of Pharmacology, 2013, 169(1), 167-178.
Modeling Of 2-Pyridin-3-Yl-Benzo[D][1,3]Oxazin-4-One Derivatives By Several Conformational Searching Tools And Molecular Docking,
Goodarzi, M.; Bora, A.; Borota, A.; Funar-Timofei, S.; Avram, S.; Vander Heyden, Y.,
Current Pharmaceutical Design, 2013, 19, 2194-2203.
Retrospective group fusion similarity search based on eROCE evaluation metric,
Sorin I. Avram, Luminita Crisan, Alina Bora, Liliana M. Pacureanu, Stefana Avram, Ludovic Kurunczi*,
Bioorganic & Medicinal Chemistry 2013, 21, 5, 1268-78.
Modeling of 2-Pyridin-3-yl-Benzo[d][1,3]Oxazin-4-one Derivatives by Several Conformational Searching Tools and Molecular Docking,
Mohammad Goodarzi, Alina Bora, Ana Borota, Simona Funar-Timofei, Sorin Avram and Yvan Vander Heyden,
Current Pharmaceutical Design, 2013; 19(12), 2194-2203.
Pharmacological relevance of endoxifen in a laboratory simulation of breast cancer in postmenopausal patients,
P.Y. Maximov, R.E. McDaniel, D.J. Fernandes, P. Bhatta, V.R. Korostyshevskiy, R.F. Curpăn, V.C. Jordan,
J. Natl. Cancer Inst., 2014, 106(10).
Influence of the length and positioning of the antiestrogenic side chain of endoxifen and 4-hydroxytamoxifen on gene activation and growth of estrogen receptor positive cancer cells,
P.Y. Maximov, D.J. Fernandes, R.E. McDaniel, C.B. Myers, R.F. Curpăn, V.C. Jordan,
J. Med. Chem., 2014, 57(11), 4569–4583.
Defining the conformation of the estrogen receptor complex that controls estrogen-induced apoptosis in breast cancer,
I. Obiorah, S. Sengupta, R. Curpăn, V.C. Jordan,
Mol. Pharmacol., 2014, 85(5), 789-799.
Pana A.M., Badea V., Banica R., Bora A., Dudas Z., Cseh L., Costisor O.,
J. Photochem. Photobiol. A, 2014, 283, 22-28.
Modeling of ligand binding to the dopamine D2 receptor,
L. Ostopovici-Halip, R. Rad-Curpăn,
J. Serbian Chem. Soc. 2014, 79(2), 175-183.
Quantitative estimation of pesticide-likeness for agrochemical discovery,
Avram, S.; Funar-Timofei, S.; Borota, A.; Chennamaneni, S. R.; Manchala, A. K.; Muresan, S.,
Journal Of Cheminformatics, 6, 42 (2014).
Exploring the biological promiscuity of high-throughput screening hits through DFT calculations,
Ramona Curpăn, Sorin Avram, Robert Vianello, Cristian Bologa,
Bioorganic & Medicinal Chemistry 2014, 22, 8, 2461-68.
ColBioS-FlavRC: A Collection Of Bioselective Flavonoids And Related Compounds Filtered From High-Throughput Screening Outcomes,
Sorin I. Avram, Liliana M. Pacureanu, Alina Bora, Luminita Crisan, Stefana Avram and Ludovic Kurunczi*,
Journal Of Chemical Information And Modeling 2014, 54, 8, 2360-70.
PLS and shape-based similarity analysis of maleimides – GSK-3 inhibitors,
Luminita Crisan, Liliana Pacureanu, Sorin Avram, Alina Bora, Speranta Avram & Ludovic Kurunczi,
JJournal of Enzyme Inhibition and Medicinal Chemistry, 29, issue 4, (2014), 599–610.
MTD-PLS: A PLS Variant of the Minimal Topologic Difference Method. Part 3. Mapping Interactions Between Estradiol Derivatives and the Alpha Estrogenic Receptor
L. Kurunczi, Seclaman E., T.I. Oprea, L. Crisan, Z. Simon
Journal of Chemical Information and Modeling, 2005, 45(5), 1275-1281.
Permeation Rate as a Function of Chemical Structure
Katritzky, A.R., Dobchev, D.A., Fara, D.C., Tamm, K., Kurunczi, L., Karelson, M., Varnek, A., Solov’ev, V.P., Skin
Journal of Medicinal Chemistry, 2006, 49 (11), 3305-3314
A preliminary MTD-PLS study for androgen receptor binding of steroid compounds
Bora A., Seclaman E., L. Kurunczi, Funar-Timofei S.
International Journal of Quantum Chemistry, 107(8), 2007, 1707-1713
Aplication of the MTD-PLS method to heterocyclic dye-cellulose interaction
Kurunczi L., Funar-Timofei S., Bora A., Seclaman E.
International Journal of Quantum Chemistry, 2007, 107(11), 2057-2065
Conformational analysis for some non-classical antagonists of histamine H3 receptor
A. Borota, M. Mracec, R. Rad, L. Ostopovici, M. Mracec
Int. J. Quant. Chem., 2007, 107, 1794-1802
Lead-like, drug-like or Pub-like: how different are they?
T.I. Oprea, T.K. Allu, D.C. Fara, R.F. Rad, L. Ostopovici, C.G. Bologa
J. Comput. Aided Mol. Des., 2007, 21(1-3), 113-119.
A quantitative structure-toxicity relationship study of benzodiazepine drugs.
Suzuki, T.; Funar-Timofei, S.; Ionescu, D.
Journal of Pharmacy and Pharmacology, 2008, 60, A51.
Toxicity modelling of benzodiazepine drugs by partial least square analysis.
T. Suzuki, S. Funar-Timofei
Journal of Pharmacy and Pharmacology, 2009, 61, A65.
Detection of intracellular granularity induction in prostate cancer cell lines by small molecules using the Hypercyt® high throughput flow cytometry system,
M.K. Haynes, J.J. Strouse, A. Waller, A. Leitao, R.F. Curpăn, C. Bologa, T. Oprea, E.R. Prossnitz, B.S. Edwards, L.A. Sklar, T.A. Thompson,
J. Biomol. Screen., 2009, 14, 596-609.
A crowdsourcing evaluation of the NIH chemical probes,
T.I. Oprea, C.G. Bologa, S. Boyer, R.F. Curpăn, R.C. Glen, A.L. Hopkins, C.A. Lipinski, G.R. Marshall, Y.C. Martin, L. Ostopovici-Halip, G. Rishton, O. Ursu, R.J. Vaz, C. Waller, H. Waldmann, L.A. Sklar,
Nat. Chem. Biol., 2009, 5(7), 441-447.
WOMBAT: World of Molecular Bioactivity (chapter 9)
M. Olah, M. Mracec, L. Ostopovici, R. Rad, A. Bora, N. Hadaruga, I. Olah, M. Banda, Z. Simon, M. Mracec and T.I. Oprea
(Oprea, T. I., ed.),
Wiley VCH, New York, NY 2004, pag. 223-229, ISBN 3-527-30753-2.
Wombat and Wombat-PK: Bioactivity databases for lead and drug discovery (chapter 13)
M. Olah, R. Rad, L. Ostopovici, A. Bora, N. Hadaruga, D. Hadaruga, R. Moldovan, A. Fulias, M. Mracec and T.I. Oprea
(Tarun Kapoor, Gunther Wess ed),
Wiley VCH, New York, NY 2007, pag. 760-786, ISBN 978-3-527-31150-7.
Databases for chemical and biological information (chapter 17)
T.I. Oprea, L. Ostopovici-Halip, R. Rad-Curpăn
(Edited by Konstantin V. Balakin, M.Sc., Ph.D., D.Sc.),
Wiley VCH, New York, NY 2009, pag. 491-520, ISBN 978-0-470-19608-3.
Application of Cheminformatics to Model Fish Toxicity (chapter 12)
Sorin Avram, Simona Funar-Timofei, Gheorghe Ilia
(Book Editor(s):Kunal Roy),
John Wiley & Sons, Inc. 2021, pag. 227-241, ISBN: 978-1-119-68159-5.
Cheminformatics Data Mining and Modeling for Drug Repurposing (chapter 7)
S. Avram, R. Curpan and T. I. Oprea
(Editor: David Cavalla),
The Royal Society of Chemistry 2022, Pages 129-146, Print ISBN: 978-1-78801-903-3.