Department of Organic Chemistry

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#	Title	Journal	Year	Citations
1	Medicinal Chemistry and the Molecular Operating Environment (MOE): Application of QSAR and Molecular Docking to Drug Discovery	Current Topics in Medicinal Chemistry	2008	831
2	Characterization of 3D molecular structure	Chemical Physics Letters	2000	285
3	Recent Advances on the Role of Topological Indices in Drug Discovery Research	Current Medicinal Chemistry	2001	279
4	Biological activities of commercial bee pollens: Antimicrobial, antimutagenic, antioxidant and anti-inflammatory	Food and Chemical Toxicology	2014	252
5	Proteomics, networks and connectivity indices	Proteomics	2008	207
6	Organic Bee Pollen: Botanical Origin, Nutritional Value, Bioactive Compounds, Antioxidant Activity and Microbiological Quality	Molecules	2012	201
7	Antimicrobial activity, phenolic profile and role in the inflammation of propolis	Food and Chemical Toxicology	2012	189
8	Drug—drug interaction through molecular structure similarity analysis	Journal of the American Medical Informatics Association: JAMIA	2012	185
9	Similarity-based modeling in large-scale prediction of drug-drug interactions	Nature Protocols	2014	178
10	A Novel Approach for the Virtual Screening and Rational Design of Anticancer Compounds	Journal of Medicinal Chemistry	2000	176
11	Characterization of the folding degree of proteins	Bioinformatics	2002	170
12	Synthesis and Study of a Series of 3-Arylcoumarins as Potent and Selective Monoamine Oxidase B Inhibitors	Journal of Medicinal Chemistry	2011	147
13	A QSAR Model for in Silico Screening of MAO-A Inhibitors. Prediction, Synthesis, and Biological Assay of Novel Coumarins†	Journal of Medicinal Chemistry	2006	140
14	In silico studies for the rational discovery of anticonvulsant compounds	Bioorganic and Medicinal Chemistry	2000	137
15	Nrf2 targeting by sulforaphane: A potential therapy for cancer treatment	Critical Reviews in Food Science and Nutrition	2018	129
16	Commercial Bee Pollen with Different Geographical Origins: A Comprehensive Approach	International Journal of Molecular Sciences	2012	125
17	NMR methods for unravelling the spectra of complex mixtures	Natural Product Reports	2011	111
18	Quantitative Structure−Activity Relationship and Complex Network Approach to Monoamine Oxidase A and B Inhibitors	Journal of Medicinal Chemistry	2008	109
19	Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species	Bioorganic and Medicinal Chemistry	2010	109
20	Generalization of topological indices	Chemical Physics Letters	2001	97
21	Detection of Drug-Drug Interactions by Modeling Interaction Profile Fingerprints	PLoS ONE	2013	96
22	Novel local (fragment-based) topological molecular descriptors for QSPR/QSAR and molecular design	Journal of Molecular Graphics and Modelling	2001	94
23	Novel 2D maps and coupling numbers for protein sequences. The first QSAR study of polygalacturonases; isolation and prediction of a novel sequence fromPsidium guajavaL.	FEBS Letters	2006	94
24	The Neuroprotective Effects of Astaxanthin: Therapeutic Targets and Clinical Perspective	Molecules	2019	93
25	Markovian chemicals "in silico" design (MARCH-INSIDE), a promising approach for computer-aided molecular design I: discovery of anticancer compounds	Journal of Molecular Modeling	2003	87
26	Discovery of New Chemical Entities for Old Targets: Insights on the Lead Optimization of Chromone-Based Monoamine Oxidase B (MAO-B) Inhibitors	Journal of Medicinal Chemistry	2016	87
27	Alignment-Free Prediction of a Drug−Target Complex Network Based on Parameters of Drug Connectivity and Protein Sequence of Receptors	Molecular Pharmaceutics	2009	83
28	Synthesis and Electrochemical and Biological Studies of Novel Coumarin–Chalcone Hybrid Compounds	Journal of Medicinal Chemistry	2013	82
29	Stochastic-based descriptors studying peptides biological properties: modeling the bitter tasting threshold of dipeptides	Bioorganic and Medicinal Chemistry	2004	81
30	Probabilistic Neural Network Model for the In Silico Evaluation of Anti-HIV Activity and Mechanism of Action	Journal of Medicinal Chemistry	2006	80
31	Computational chemistry development of a unified free energy Markov model for the distribution of 1300 chemicals to 38 different environmental or biological systems	Journal of Computational Chemistry	2007	79
32	An evaluation of selected global (Q)SARs/expert systems for the prediction of skin sensitisation potential	SAR and QSAR in Environmental Research	2007	77
33	Markovian Backbone Negentropies: Molecular descriptors for protein research. I. Predicting protein stability in Arc repressor mutants	Proteins: Structure, Function and Bioinformatics	2004	74
34	Novel 2-pheynlbenzofuran derivatives as selective butyrylcholinesterase inhibitors for Alzheimer’s disease	Scientific Reports	2018	71
35	Physicochemical Interpretation of Molecular Connectivity Indices	Journal of Physical Chemistry A	2002	70
36	Polymer‐Supported 1,5,7‐Triazabicyclo[4.4.0]dec‐5‐ene as Polyvalent Ligands in the Copper‐Catalyzed Huisgen 1,3‐Dipolar Cycloaddition	Advanced Synthesis and Catalysis	2010	70
37	Unify QSAR approach to antimicrobials. Part 1: Predicting antifungal activity against different species	Bioorganic and Medicinal Chemistry	2006	69
38	Polyphenolic Composition of Crataegus monogyna Jacq.: From Chemistry to Medical Applications	Nutrients	2015	69
39	Antibacterial Activity and Molecular Docking Studies of a Selected Series of Hydroxy-3-arylcoumarins	Molecules	2019	69
40	ANN-QSAR model for selection of anticancer leads from structurally heterogeneous series of compounds	European Journal of Medicinal Chemistry	2007	67
41	A network-QSAR model for prediction of genetic-component biomarkers in human colorectal cancer	Journal of Theoretical Biology	2009	67
42	Quantitative Structure–Toxicity Relationships Using Tops-Mode. 1. Nitrobenzene Toxicity toTetrahymena Pyriformis	SAR and QSAR in Environmental Research	2001	66
43	Multi-target spectral moments for QSAR and Complex Networks study of antibacterial drugs	European Journal of Medicinal Chemistry	2009	66
44	Discovery of 3,4-Dihydropyrimidin-2(1H)-ones As a Novel Class of Potent and Selective A_2B Adenosine Receptor Antagonists	ACS Medicinal Chemistry Letters	2013	65
45	Nrf2 as molecular target for polyphenols: A novel therapeutic strategy in diabetic retinopathy	Critical Reviews in Clinical Laboratory Sciences	2016	65
46	3D Connectivity Indices in QSPR/QSAR Studies	Journal of Chemical Information and Computer Sciences	2001	64
47	Synthesis and Vasorelaxant and Platelet Antiaggregatory Activities of a New Series of 6-Halo-3-phenylcoumarins	Molecules	2010	63
48	On the Topological Sub-Structural Molecular Design (TOSS-MODE) in QSPR/QSAR and Drug Design Research	SAR and QSAR in Environmental Research	2000	62
49	3D-QSAR study for DNA cleavage proteins with a potential anti-tumor ATCUN-like motif	Journal of Inorganic Biochemistry	2006	61
50	NMR Characterization of Carbon Dioxide Chemical Absorption with Monoethanolamine, Diethanolamine, and Triethanolamine	Industrial & Engineering Chemistry Research	2013	61

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