Christos A. Nicolaou

Most-cited papers

Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis
Thomas J. Struble, Juan Alvarez, Scott P. Brown, M. Chytil +23 more
2020Journal of Medicinal Chemistry198 citations Open access
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Multi-objective optimization methods in drug design.
Christos A. Nicolaou, Nathan Brown
2013Drug Discovery Today : Technologies177 citations
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Molecular property prediction: recent trends in the era of artificial intelligence.
Jie Shen, Christos A. Nicolaou
2019Drug Discovery Today : Technologies136 citations
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Machine Learning for Toxicity Prediction Using Chemical Structures: Pillars for Success in the Real World
Srijit Seal, Manas Mahale, M. García-Ortegón, Chaitanya K. Joshi +29 more
2025Chemical Research in Toxicology134 citations Open access
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Exploration of Ultralarge Compound Collections for Drug Discovery
W. Warr, M. Nicklaus, Christos A. Nicolaou, M. Rarey
2022Journal of Chemical Information and Modeling129 citations
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De Novo Drug Design Using Multiobjective Evolutionary Graphs
Christos A. Nicolaou, J. Apostolakis, C. Pattichis
2009Journal of Chemical Information and Modeling114 citations Open access
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Molecular optimization using computational multi-objective methods.
Christos A. Nicolaou, Nathan Brown, C. Pattichis
2007Current opinion in drug discovery & development101 citations
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A retrosynthetic analysis algorithm implementation
Ian A. Watson, Ji-Bo Wang, Christos A. Nicolaou
2019Journal of Cheminformatics85 citations Open access
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The Proximal Lilly Collection: Mapping, Exploring and Exploiting Feasible Chemical Space
Christos A. Nicolaou, Ian A. Watson, Hong Hu, Ji-Bo Wang
2016Journal of Chemical Information and Modeling84 citations Open access
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MolE: a foundation model for molecular graphs using disentangled attention
Oscar Méndez-Lucio, Christos A. Nicolaou, Berton A. Earnshaw
2024Nature Communications83 citations Open access
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Exploring Tunable Hyperparameters for Deep Neural Networks with Industrial ADME Data Sets.
Yadi Zhou, Suntara Cahya, Steven A. Combs, Christos A. Nicolaou +3 more
2018Journal of Chemical Information and Modeling61 citations
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Ties in Proximity and Clustering Compounds
J. MacCuish, Christos A. Nicolaou, Norah E. MacCuish
2001Journal of chemical information and computer sciences59 citations
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Navigating the DNA encoded libraries chemical space
Alfredo Martín, Christos A. Nicolaou, M. Toledo
2020Communications Chemistry48 citations Open access
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Multi-objective optimization methods in de novo drug design.
Christos A. Nicolaou, Christos C. Kannas, Erika Loizidou
2012Mini-Reviews in Medical Chemistry42 citations Open access
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Analysis of Large Screening Data Sets via Adaptively Grown Phylogenetic-Like Trees
Christos A. Nicolaou, S. Tamura, B. Kelley, Susan I. Bassett +1 more
2002Journal of chemical information and computer sciences42 citations
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Idea2Data: Toward a New Paradigm for Drug Discovery.
Christos A. Nicolaou, C. Humblet, Hong Hu, E. M. Martín +9 more
2019ACS Medicinal Chemistry Letters39 citations Open access
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HIV-1 integrase: from biology to chemotherapeutics.
Eriketi Zeinalipour-Loizidou, Christos A. Nicolaou, Athanasios Nicolaides, L. Kostrikis
2007Current HIV Research37 citations Open access
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Evaluating the Advantages of Using 3D-Enriched Fragments for Targeting BET Bromodomains.
Jorden A. Johnson, Christos A. Nicolaou, Steven E. Kirberger, A. Pandey +2 more
2019ACS Medicinal Chemistry Letters29 citations Open access
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Automated Synthesis
T. Masquelin, Andreas Kaerner, R. Bernhardt, Ji-Bo Wang +1 more
Burger's Medicinal Chemistry and Drug Discovery27 citations
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Context Aware Data-Driven Retrosynthetic Analysis
Christos A. Nicolaou, Ian A. Watson, Mark Anthony LeMasters, T. Masquelin +1 more
2020Journal of Chemical Information and Modeling23 citations Open access
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MolE: a molecular foundation model for drug discovery
Oscar M'endez-Lucio, Christos A. Nicolaou, Berton A. Earnshaw
2022arXiv.org19 citations Open access
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Discovery of selective RIO2 kinase small molecule ligand.
Thibault Varin, A. Godfrey, T. Masquelin, Christos A. Nicolaou +2 more
2015Biochimica et Biophysica Acta15 citations
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Molecular library design using multi-objective optimization methods.
Christos A. Nicolaou, Christos C. Kannas
2011Methods in molecular biology14 citations Open access
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Selectivity data: assessment, predictions, concordance, and implications.
Cen Gao, Suntara Cahya, Christos A. Nicolaou, Ji-Bo Wang +4 more
2013Journal of Medicinal Chemistry12 citations Open access
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Building a tool to help teachers analyse learners’ interactions in a networked learning environment
O. Petropoulou, Ioannis Altanis, S. Retalis, Christos A. Nicolaou +3 more
201012 citations
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Open source workflow systems in life sciences informatics
K. Achilleos, Christos C. Kannas, Christos A. Nicolaou, C. Pattichis +1 more
2012International Conferences on Biological Information and Biomedical Engineering11 citations Open access
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Molecular Substructure Mining Approaches for Computer-Aided Drug Discovery: A Review
Christos A. Nicolaou, C. Pattichis
200610 citations
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Multi-objective de novo drug design using evolutionary graphs
Christos A. Nicolaou, C. Pattichis
2008Chemistry Central Journal8 citations Open access
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A workflow system for virtual screening in cancer chemoprevention
Christos C. Kannas, K. Achilleos, Z. Antoniou, Christos A. Nicolaou +4 more
2012International Conferences on Biological Information and Biomedical Engineering7 citations Open access
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Infections I
F. Schneider, Ph. Lutun, I. Runge, A. Launoy +134 more
2011Intensive Care Medicine5 citations
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LiSIs: An Online Scientific Workflow System for Virtual Screening.
Christos C. Kannas, Ioanna Kalvari, G. Lambrinidis, C. Neophytou +13 more
2015Combinatorial chemistry & high throughput screening4 citations Open access
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A Parallel implementation of a Multi-objective Evolutionary Algorithm
Christos C. Kannas, Christos A. Nicolaou, C. Pattichis
20092009 9th International Conference on Information Technology and Applications in Biomedicine3 citations Open access
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Ties in Proximity and Clustering Compounds.
J. MacCuish, Christos A. Nicolaou, Norah E. MacCuish
20013 citations
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Optimal graph design using a knowledge-driven multi-objective evolutionary graph algorithm
Christos A. Nicolaou, Christos C. Kannas, C. Pattichis
20092009 9th International Conference on Information Technology and Applications in Biomedicine2 citations
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Knowledge-driven multi-objective de novodrug design
Christos A. Nicolaou, Christos C. Kannas, C. Pattichis
20091 citations Open access
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Deriving Quantitative Structure-Activity Relationship Models Using Genetic Programming for Drug Discovery
K. Neophytou, Christos A. Nicolaou, C. Pattichis, C. Schizas
20072007 6th International Special Topic Conference on Information Technology Applications in Biomedicine1 citations Open access
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Automated Lead Discovery and Development in HTS Datasets
Christos A. Nicolaou
20011 citations Open access
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MOESM2 of A retrosynthetic analysis algorithm implementation
Ian A. Watson, Ji-Bo Wang, Christos A. Nicolaou
20190 citations
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Exploring Tunable Hyperparameters for Deep Neural Networks with Industrial ADME Data Sets
Yadi Zhou, Suntara Cahya, Steven A. Combs, Christos A. Nicolaou +3 more
2019Journal of Chemical Information and Modeling0 citations Open access
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Identification of Lead Compounds in Pharmaceutical Data Using Data Mining Techniques
Christos A. Nicolaou
2001Panhellenic Conference on Informatics0 citations
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Machine Learning Approaches for Targeted Fragment Library Design and Experimental Optimisation in Cardiometabolic Drug Development
F. Imrie, Charlotte M. Deane, Christos A. Nicolaou
0 citations
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