| # | Title | Journal | Year | Citations |
|---|
| 1 | Artificial intelligence to deep learning: machine intelligence approach for drug discovery | Molecular Diversity | 2021 | 423 |
| 2 | Controlled microwave heating in modern organic synthesis: highlights from the 2004–2008 literature | Molecular Diversity | 2009 | 413 |
| 3 | Molecular diversity of spirooxindoles. Synthesis and biological activity | Molecular Diversity | 2016 | 273 |
| 4 | Molecular and functional diversity of vascular endothelial growth factors | Molecular Diversity | 2006 | 214 |
| 5 | Molecular similarity and diversity in chemoinformatics: From theory to applications | Molecular Diversity | 2006 | 210 |
| 6 | What can a chemist learn from nature?s macrocycles? ? A brief, conceptual view | Molecular Diversity | 2005 | 206 |
| 7 | Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection | Molecular Diversity | 2000 | 198 |
| 8 | Recent progress of isocyanide-based multicomponent reactions in Iran | Molecular Diversity | 2011 | 185 |
| 9 | Cheminformatics analysis and learning in a data pipelining environment | Molecular Diversity | 2006 | 165 |
| 10 | Microwave-assisted synthesis using ionic liquids | Molecular Diversity | 2010 | 152 |
| 11 | The flow synthesis of heterocycles for natural product and medicinal chemistry applications | Molecular Diversity | 2011 | 147 |
| 12 | The Gewald multicomponent reaction | Molecular Diversity | 2011 | 145 |
| 13 | On reformulated Zagreb indices | Molecular Diversity | 2004 | 143 |
| 14 | High-loading polyglycerol supported reagents for Mitsunobu- and acylation-reactions and other useful polyglycerol derivatives | Molecular Diversity | 2005 | 143 |
| 15 | A review of syntheses of 1,5-disubstituted tetrazole derivatives | Molecular Diversity | 2015 | 139 |
| 16 | Groebke–Blackburn–Bienaymé multicomponent reaction: emerging chemistry for drug discovery | Molecular Diversity | 2016 | 138 |
| 17 | Advances in QSPR/QSTR models of ionic liquids for the design of greener solvents of the future | Molecular Diversity | 2013 | 135 |
| 18 | Emerging molecular diversity from the intra-molecular Ugi reaction: iterative efficiency in medicinal chemistry | Molecular Diversity | 2009 | 134 |
| 19 | Megavariate analysis of environmental QSAR data. Part I – A basic framework founded on principal component analysis (PCA), partial least squares (PLS), and statistical molecular design (SMD) | Molecular Diversity | 2006 | 133 |
| 20 | Natural products as DNA methyltransferase inhibitors: a computer-aided discovery approach | Molecular Diversity | 2011 | 132 |
| 21 | The RNase a superfamily: Generation of diversity and innate host defense | Molecular Diversity | 2006 | 131 |
| 22 | A chemical placebo: NaCl as an effective, cheapest, non-acidic and greener catalyst for Biginelli-type 3,4-dihydropyrimidin-2(1H)-ones (-thiones) synthesis | Molecular Diversity | 2009 | 131 |
| 23 | Recent progress in asymmetric Biginelli reaction | Molecular Diversity | 2013 | 129 |
| 24 | Optimization and visualization of molecular diversity of combinatorial libraries | Molecular Diversity | 1996 | 126 |
| 25 | Microwave synthesis solutions from personal chemistry | Molecular Diversity | 2003 | 124 |
| 26 | Selective MAO-B inhibitors: a lesson from natural products | Molecular Diversity | 2014 | 116 |
| 27 | Analyzing Toxicity Through Electrophilicity | Molecular Diversity | 2006 | 115 |
| 28 | Molecular diversification in spider venoms: A web of combinatorial peptide libraries | Molecular Diversity | 2006 | 102 |
| 29 | Lazy structure-activity relationships (lazar) for the prediction of rodent carcinogenicity and Salmonella mutagenicity | Molecular Diversity | 2006 | 100 |
| 30 | A three component one-pot procedure for the synthesis of [1,2,4]triazolo/benzimidazolo-quinazolinone derivatives in the presence of H6P2W18O62 · 18H2O as a green and reusable catalyst | Molecular Diversity | 2008 | 100 |
| 31 | Structure–activity relationships of anthocyanidin glycosylation | Molecular Diversity | 2014 | 99 |
| 32 | Diammonium hydrogen phosphate as a versatile and efficient catalyst for the one-pot synthesis of pyrano[2,3-d]pyrimidinone derivatives in aqueous media | Molecular Diversity | 2008 | 98 |
| 33 | A single-bead decode strategy using electrospray ionization mass spectrometry and a new photolabile linker: 3-Amino-3-(2-nitrophenyl)propionic acid | Molecular Diversity | 1995 | 97 |
| 34 | Multiple simultaneous synthesis of phenolic libraries | Molecular Diversity | 1995 | 95 |
| 35 | Modeling the bioconcentration factors and bioaccumulation factors of polychlorinated biphenyls with posetic quantitative super-structure/activity relationships (QSSAR) | Molecular Diversity | 2006 | 94 |
| 36 | An efficient, multicomponent approach for solvent-free synthesis of 2-amino-4H-chromene scaffold | Molecular Diversity | 2010 | 89 |
| 37 | Exploring privileged structures: the combinatorial synthesis of cyclic peptides | Molecular Diversity | 2000 | 88 |
| 38 | Emerging approaches for the syntheses of bicyclic imidazo[1,2-x]-heterocycles | Molecular Diversity | 2008 | 86 |
| 39 | In silico prediction of aqueous solubility, human plasma protein binding and volume of distribution of compounds from calculated pKaand AlogP98 values | Molecular Diversity | 2003 | 84 |
| 40 | Negishi coupling: an easy progress for C–C bond construction in total synthesis | Molecular Diversity | 2014 | 82 |
| 41 | Genetic algorithm optimization in drug design QSAR: Bayesian-regularized genetic neural networks (BRGNN) and genetic algorithm-optimized support vectors machines (GA-SVM) | Molecular Diversity | 2011 | 81 |
| 42 | Structure-toxicity relationships of nitroaromatic compounds | Molecular Diversity | 2006 | 79 |
| 43 | The changing of the guard: Molecular diversity and rapid evolution of β-defensins | Molecular Diversity | 2006 | 75 |
| 44 | Differences in hepatotoxicity and gene expression profiles by anti-diabetic PPAR γ agonists on rat primary hepatocytes and human HepG2 cells | Molecular Diversity | 2006 | 74 |
| 45 | Synthetic applications and methodology development of Chan–Lam coupling: a review | Molecular Diversity | 2019 | 74 |
| 46 | Structural aspects of antibody-antigen interaction revealed through small random peptide libraries | Molecular Diversity | 1996 | 73 |
| 47 | Hybrids: a new paradigm to treat Alzheimer’s disease | Molecular Diversity | 2016 | 73 |
| 48 | Macrocycles rapidly produced by multiple multicomponent reactions including bifunctional building blocks (MiBs) | Molecular Diversity | 2005 | 72 |
| 49 | One hundred years of Meldrum’s acid: advances in the synthesis of pyridine and pyrimidine derivatives | Molecular Diversity | 2009 | 72 |
| 50 | Fragment-based QSAR: perspectives in drug design | Molecular Diversity | 2009 | 71 |
