| CAVER Analyst 2.0: analysis and visualization of channels and tunnels in protein structures and molecular dynamics trajectories A Jurcik, D Bednar, J Byska, SM Marques, K Furmanova, L Daniel, ... Bioinformatics 34 (20), 3586-3588, 2018 | 303 | 2018 |
| Hydroxypyridinones as “privileged” chelating structures for the design of medicinal drugs MA Santos, SM Marques, S Chaves Coordination Chemistry Reviews 256 (1-2), 240-259, 2012 | 161 | 2012 |
| Design, synthesis and neuroprotective evaluation of novel tacrine–benzothiazole hybrids as multi-targeted compounds against Alzheimer’s disease RS Keri, C Quintanova, SM Marques, AR Esteves, SM Cardoso, ... Bioorganic & medicinal chemistry 21 (15), 4559-4569, 2013 | 140 | 2013 |
| Enzyme tunnels and gates as relevant targets in drug design SM Marques, L Daniel, T Buryska, Z Prokop, J Brezovsky, J Damborsky Medicinal Research Reviews 37 (5), 1095-1139, 2017 | 82 | 2017 |
| Computational design of enzymes for biotechnological applications J Planas-Iglesias, SM Marques, GP Pinto, M Musil, J Stourac, ... Biotechnology Advances 47, 107696, 2021 | 74 | 2021 |
| Impact of the access tunnel engineering on catalysis is strictly ligand‐specific S Kaushik, SM Marques, P Khirsariya, K Paruch, L Libichova, J Brezovsky, ... The FEBS journal 285 (8), 1456-1476, 2018 | 71 | 2018 |
| CaverDock: a molecular docking-based tool to analyse ligand transport through protein tunnels and channels O Vavra, J Filipovic, J Plhak, D Bednar, SM Marques, J Brezovsky, ... Bioinformatics 35 (23), 4986-4993, 2019 | 70 | 2019 |
| N-Carboxyalkyl derivatives of 3-hydroxy-4-pyridinones: Synthesis, complexation with Fe (III), Al (III) and Ga (III) and in vivo evaluation MA Santos, M Gil, S Marques, L Gano, G Cantinho, S Chaves Journal of inorganic biochemistry 92 (1), 43-54, 2002 | 68 | 2002 |
| Multifunctional iron-chelators with protective roles against neurodegenerative diseases A Nunes, SM Marques, C Quintanova, DF Silva, SM Cardoso, S Chaves, ... Dalton Transactions 42 (17), 6058-6073, 2013 | 65 | 2013 |
| Pteridine–sulfonamide conjugates as dual inhibitors of carbonic anhydrases and dihydrofolate reductase with potential antitumor activity SM Marques, ÉA Enyedy, CT Supuran, NI Krupenko, SA Krupenko, ... Bioorganic & medicinal chemistry 18 (14), 5081-5089, 2010 | 65 | 2010 |
| Bifunctional phenolic-choline conjugates as anti-oxidants and acetylcholinesterase inhibitors J Šebestík, SM Marques, PL Falé, S Santos, DM Arduíno, SM Cardoso, ... Journal of enzyme inhibition and medicinal chemistry 26 (4), 485-497, 2011 | 64 | 2011 |
| Dual inhibitors of matrix metalloproteinases and carbonic anhydrases: iminodiacetyl-based hydroxamate− benzenesulfonamide conjugates SM Marques, E Nuti, A Rossello, CT Supuran, T Tuccinardi, A Martinelli, ... Journal of medicinal chemistry 51 (24), 7968-7979, 2008 | 63 | 2008 |
| A gallium complex with a new tripodal tris-hydroxypyridinone for potential nuclear diagnostic imaging: solution and in vivo studies of 67Ga-labeled species S Chaves, AC Mendonça, SM Marques, MI Prata, AC Santos, AF Martins, ... Journal of inorganic biochemistry 105 (1), 31-38, 2011 | 61 | 2011 |
| Design, synthesis and molecular modeling study of iminodiacetyl monohydroxamic acid derivatives as MMP inhibitors MA Santos, SM Marques, T Tuccinardi, P Carelli, L Panelli, A Rossello Bioorganic & medicinal chemistry 14 (22), 7539-7550, 2006 | 61 | 2006 |
| New tris (hydroxypyridinones) as iron and aluminium sequestering agents: synthesis, complexation and in vivo studies S Chaves, SM Marques, AMF Matos, A Nunes, L Gano, T Tuccinardi, ... Chemistry–A European Journal 16 (34), 10535-10545, 2010 | 60 | 2010 |
| CaverDock: a novel method for the fast analysis of ligand transport J Filipovič, O Vávra, J Plhák, D Bednář, SM Marques, J Brezovský, ... IEEE/ACM Transactions on Computational Biology and Bioinformatics 17 (5 …, 2019 | 48 | 2019 |
| Web-based tools for computational enzyme design SM Marques, J Planas-Iglesias, J Damborsky Current Opinion in Structural Biology 69, 19-34, 2021 | 47 | 2021 |
| Computational study of protein-ligand unbinding for enzyme engineering SM Marques, D Bednar, J Damborsky Frontiers in chemistry 6, 650, 2019 | 45 | 2019 |
| Carbonic anhydrase inhibitors: inhibition of cytosolic/tumor-associated isoforms I, II, and IX with iminodiacetic carboxylates/hydroxamates also incorporating … MA Santos, S Marques, D Vullo, A Innocenti, A Scozzafava, CT Supuran Bioorganic & Medicinal Chemistry Letters 17 (6), 1538-1543, 2007 | 40 | 2007 |
| Design, synthesis and bioevaluation of tacrine hybrids with cinnamate and cinnamylidene acetate derivatives as potential anti-Alzheimer drugs C Quintanova, RS Keri, SM Marques, G Maria, SM Cardoso, ... MedChemComm 6 (11), 1969-1977, 2015 | 39 | 2015 |
