| 1 |
Nanotechnology and artificial intelligence to enable sustainable and precision agriculture
Peng Zhang, Zhiling Guo, Sami Ullah et al. · Nature Plants
Open access |
24 Jun 2021 |
472 |
| 2 |
Advances in De Novo Drug Design: From Conventional to Machine Learning Methods
Varnavas D. Mouchlis, Antreas Afantitis, Angela Serra et al. · International Journal of Molecular Sciences
Open access |
7 Feb 2021 |
364 |
| 3 |
NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools for in silico nanosafety assessment
Antreas Afantitis et al. · Computational and Structural Biotechnology Journal
Open access |
2020 |
129 |
| 4 |
Surface Functionalization of Graphene‐Based Materials: Biological Behavior, Toxicology, and Safe‐By‐Design Aspects
Zhiling Guo, Swaroop Chakraborty, Fazel Abdolahpur Monikh et al. · Advanced Biology
Open access |
20 Jul 2021 |
121 |
| 5 |
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
Antreas Afantitis, Georgia Melagraki, Panayiotis A. Koutentis et al. · European Journal of Medicinal Chemistry
Open access |
25 Nov 2010 |
99 |
| 6 |
A novel QSAR model for predicting induction of apoptosis by 4-aryl-4H-chromenes
Antreas Afantitis, Georgia Melagraki, Haralambos Sarimveis et al. · Bioorganic & Medicinal Chemistry
Open access |
19 Jun 2006 |
92 |
| 7 |
Representing and describing nanomaterials in predictive nanoinformatics
Ewelina Wyrzykowska, Alicja Mikołajczyk, Iseult Lynch et al. · Nature Nanotechnology
Open access |
18 Aug 2022 |
88 |
| 8 |
Enalos KNIME nodes: Exploring corrosion inhibition of steel in acidic medium
Georgia Melagraki, Antreas Afantitis · Chemometrics and Intelligent Laboratory Systems
|
16 Feb 2013 |
83 |
| 9 |
Identification of putative estrogen receptor-mediated endocrine disrupting chemicals using QSAR- and structure-based virtual screening approaches
Liying Zhang, Alexander Sedykh, Ashutosh Tripathi et al. · Toxicology and Applied Pharmacology
Open access |
23 May 2013 |
82 |
| 10 |
Metadata Stewardship in Nanosafety Research: Community-Driven Organisation of Metadata Schemas to Support FAIR Nanoscience Data
Anastasios G. Papadiamantis, Frederick C. Klaessig, Thomas E. Exner et al. · Nanomaterials
Open access |
15 Oct 2020 |
78 |
| 11 |
Transcriptomics in Toxicogenomics, Part I: Experimental Design, Technologies, Publicly Available Data, and Regulatory Aspects
Pia Kinaret, Angela Serra, Antonio Federico et al. · Nanomaterials
Open access |
15 Apr 2020 |
77 |
| 12 |
Enalos InSilicoNano platform: an online decision support tool for the design and virtual screening of nanoparticles
Georgia Melagraki, Antreas Afantitis · RSC Advances
Open access |
2014 |
75 |
| 13 |
Prediction of intrinsic viscosity in polymer–solvent combinations using a QSPR model
Antreas Afantitis, Georgia Melagraki, Haralambos Sarimveis et al. · Polymer
Open access |
21 Mar 2006 |
74 |
| 14 |
Transcriptomics in Toxicogenomics, Part III: Data Modelling for Risk Assessment
Angela Serra, Michele Fratello, Luca Cattelani et al. · Nanomaterials
Open access |
8 Apr 2020 |
71 |
| 15 |
QSAR study on para-substituted aromatic sulfonamides as carbonic anhydrase II inhibitors using topological information indices
Georgia Melagraki, Antreas Afantitis, Haralambos Sarimveis et al. · Bioorganic & Medicinal Chemistry
Open access |
6 Oct 2005 |
69 |
| 16 |
Zeta‐Potential Read‐Across Model Utilizing Nanodescriptors Extracted via the NanoXtract Image Analysis Tool Available on the Enalos Nanoinformatics Cloud Platform
Dimitra‐Danai Varsou, Antreas Afantitis, Andreas Tsoumanis et al. · Small
Open access |
16 Mar 2020 |
68 |
| 17 |
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)
Georgia Melagraki, Evangelos Ntougkos, Vagelis E. Rinotas et al. · PLoS Computational Biology
Open access |
20 Apr 2017 |
67 |
| 18 |
In Silico Exploration for Identifying Structure–Activity Relationship of MEK Inhibition and Oral Bioavailability for Isothiazole Derivatives
Georgia Melagraki, Antreas Afantitis, Haralambos Sarimveis et al. · Chemical Biology & Drug Design
Open access |
5 Oct 2010 |
65 |
| 19 |
Precision Medicine Approaches with Metabolomics and Artificial Intelligence
Elettra Barberis, Shahzaib Khoso, Antonio Sica et al. · International Journal of Molecular Sciences
Open access |
24 Sep 2022 |
62 |
| 20 |
Can an InChI for Nano Address the Need for a Simplified Representation of Complex Nanomaterials across Experimental and Nanoinformatics Studies?
Iseult Lynch et al. · Nanomaterials
Open access |
11 Dec 2020 |
62 |
| 21 |
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
Varnavas D. Mouchlis, Georgia Melagraki, Thomas Mavromoustakos et al. · Journal of Chemical Information and Modeling
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23 Feb 2012 |
61 |
| 22 |
Computer-Aided Drug Design of β-Secretase, γ-Secretase and Anti-Tau Inhibitors for the Discovery of Novel Alzheimer’s Therapeutics
Varnavas D. Mouchlis, Georgia Melagraki, Lefteris C. Zacharia et al. · International Journal of Molecular Sciences
Open access |
21 Jan 2020 |
60 |
| 23 |
Predicting Cytotoxicity of Metal Oxide Nanoparticles Using Isalos Analytics Platform
Anastasios G. Papadiamantis, Jaak Jänes, Evangelos Voyiatzis et al. · Nanomaterials
Open access |
13 Oct 2020 |
59 |
| 24 |
Predictive QSAR workflow for the in silico identification and screening of novel HDAC inhibitors
Georgia Melagraki, Antreas Afantitis, Haralambos Sarimveis et al. · Molecular Diversity
Open access |
9 Feb 2009 |
59 |
| 25 |
A nanoinformatics decision support tool for the virtual screening of gold nanoparticle cellular association using protein corona fingerprints
Antreas Afantitis, Georgia Melagraki, Andreas Tsoumanis et al. · Nanotoxicology
Open access |
5 Sep 2018 |
58 |
| 26 |
Transcriptomics in Toxicogenomics, Part II: Preprocessing and Differential Expression Analysis for High Quality Data
Antonio Federico, Angela Serra, My Kieu Ha et al. · Nanomaterials
Open access |
8 May 2020 |
54 |
| 27 |
An ancestral molecular response to nanomaterial particulates
Giusy del Giudice et al. · Nature Nanotechnology
Open access |
8 May 2023 |
52 |
| 28 |
Development of Deep Learning Models for Predicting the Effects of Exposure to Engineered Nanomaterials on Daphnia magna
Pantelis Karatzas, Georgia Melagraki, Laura‐Jayne A. Ellis et al. · Small
Open access |
17 Jun 2020 |
52 |
| 29 |
A novel QSAR model for predicting the inhibition of CXCR3 receptor by 4-N-aryl-[1,4] diazepane ureas
Antreas Afantitis, Georgia Melagraki, Haralambos Sarimveis et al. · European Journal of Medicinal Chemistry
Open access |
31 May 2008 |
51 |
| 30 |
Development and therapeutic potential of autotaxin small molecule inhibitors: From bench to advanced clinical trials
Alexios N. Matralis, Antreas Afantitis, Vassilis Aidinis · Medicinal Research Reviews
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21 Nov 2018 |
50 |
| 31 |
A safe-by-design tool for functionalised nanomaterials through the Enalos Nanoinformatics Cloud platform
Dimitra‐Danai Varsou, Antreas Afantitis, Andreas Tsoumanis et al. · Nanoscale Advances
Open access |
4 Nov 2018 |
49 |
| 32 |
Risk Governance of Emerging Technologies Demonstrated in Terms of its Applicability to Nanomaterials
Panagiotis Isigonis et al. · Small
Open access |
23 Jul 2020 |
48 |
| 33 |
Development and Evaluation of a QSPR Model for the Prediction of Diamagnetic Susceptibility
Antreas Afantitis, Georgia Melagraki, Haralambos Sarimveis et al. · QSAR & Combinatorial Science
Open access |
17 Sep 2007 |
48 |
| 34 |
Daphnia magna and mixture toxicity with nanomaterials – Current status and perspectives in data-driven risk prediction
Diego Stéfani T. Martinez, Laura‐Jayne A. Ellis, Gabriela H. Da Silva et al. · Nano Today
Open access |
18 Feb 2022 |
46 |
| 35 |
A Risk Assessment Tool for the Virtual Screening of Metal Oxide Nanoparticles through Enalos InSilicoNano Platform
Georgia Melagraki, Antreas Afantitis · Current Topics in Medicinal Chemistry
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16 Jun 2015 |
46 |
| 36 |
Defining the Surface Oxygen Threshold That Switches the Interaction Mode of Graphene Oxide with Bacteria
Zhiling Guo, Peng Zhang, Changjian Xie et al. · ACS Nano
Open access |
26 Feb 2023 |
44 |
| 37 |
Importance of Surface Topography in Both Biological Activity and Catalysis of Nanomaterials: Can Catalysis by Design Guide Safe by Design?
Mary Gulumian, Charlene Andraos, Antreas Afantitis et al. · International Journal of Molecular Sciences
Open access |
3 Aug 2021 |
40 |
| 38 |
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
George Agelis, Amalia Resvani, Catherine Koukoulitsa et al. · European Journal of Medicinal Chemistry
Open access |
2 Jan 2013 |
40 |
| 39 |
In silico assessment of nanoparticle toxicity powered by the Enalos Cloud Platform: Integrating automated machine learning and synthetic data for enhanced nanosafety evaluation
Dimitra‐Danai Varsou, Panagiotis D. Kolokathis, Maria Christina Antoniou et al. · Computational and Structural Biotechnology Journal
Open access |
30 Mar 2024 |
39 |
| 40 |
Ecotoxicological read-across models for predicting acute toxicity of freshly dispersed versus medium-aged NMs to Daphnia magna
Dimitra‐Danai Varsou, Laura‐Jayne A. Ellis, Antreas Afantitis et al. · Chemosphere
Open access |
6 Jul 2021 |
39 |
| 41 |
Toxicokinetics of silver nanoparticles in the mealworm Tenebrio molitor exposed via soil or food
Zahra Khodaparast, Cornelis A.M. van Gestel, Anastasios G. Papadiamantis et al. · The Science of The Total Environment
Open access |
26 Feb 2021 |
38 |
| 42 |
Effect of the Albumin Corona on the Toxicity of Combined Graphene Oxide and Cadmium to Daphnia magna and Integration of the Datasets into the NanoCommons Knowledge Base
Diego Stéfani T. Martinez, Gabriela H. Da Silva, Aline Maria Zigiotto de Medeiros et al. · Nanomaterials
Open access |
29 Sep 2020 |
38 |
| 43 |
Searching for anthranilic acid-based thumb pocket 2 HCV NS5B polymerase inhibitors through a combination of molecular docking, 3D-QSAR and virtual screening
Eleni Vrontaki, Georgia Melagraki, Thomas Mavromoustakos et al. · Journal of Enzyme Inhibition and Medicinal Chemistry
Open access |
10 Jun 2015 |
36 |
| 44 |
A Systematic Review of Deep Learning Methodologies Used in the Drug Discovery Process with Emphasis on In Vivo Validation
Nikoletta-Maria Koutroumpa, Konstantinos D. Papavasileiou, Anastasios G. Papadiamantis et al. · International Journal of Molecular Sciences
ReviewOpen access |
31 Mar 2023 |
35 |
| 45 |
Optimization of biaryl piperidine and 4-amino-2-biarylurea MCH1 receptor antagonists using QSAR modeling, classification techniques and virtual screening
Georgia Melagraki, Antreas Afantitis, Haralambos Sarimveis et al. · Journal of Computer-Aided Molecular Design
Open access |
21 Mar 2007 |
35 |
| 46 |
Antiproliferative novel isoxazoles: Modeling, virtual screening, synthesis, and bioactivity evaluation
Evangelia N. Tzanetou, Sandra Liekens, Konstantinos M. Kasiotis et al. · European Journal of Medicinal Chemistry
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4 May 2014 |
34 |
| 47 |
Application of Machine Learning in Nanotoxicology: A Critical Review and Perspective
Yunchi Zhou, Ying Wang, Willie J.G.M. Peijnenburg et al. · Environmental Science & Technology
Open access |
7 Aug 2024 |
32 |
| 48 |
Safety-by-design and engineered nanomaterials: the need to move from theory to practice
Benjamin D. Trump, Dalila Antunes, José Manuel Palma‐Oliveira et al. · Environment Systems & Decisions
Open access |
26 Aug 2023 |
32 |
| 49 |
Identification of a series of novel derivatives as potent HCV inhibitors by a ligand-based virtual screening optimized procedure
Georgia Melagraki, Antreas Afantitis, Haralambos Sarimveis et al. · Bioorganic & Medicinal Chemistry
Open access |
28 Aug 2007 |
32 |
| 50 |
Ligand and Structure Based Virtual Screening Strategies for Hit-Finding and Optimization of Hepatitis C Virus (HCV) Inhibitors
Georgia Melagraki, Antreas Afantitis · Current Medicinal Chemistry
|
Jun 2011 |
31 |