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@article{isakova2024neuroclick,
title={NeuroClick: software for mimicking click reactions to generate drug-like molecules permeating the blood-brain barrier},
author={Isakova, Anastasiia M. and Kovalenko, Alexander A. and Skorb, Ekaterina V. and Shityakov, Sergey},
journal={Future Medicinal Chemistry},
volume={16},
number={5},
year={2024},
doi={10.4155/fmc-2023-0017},
url = {https://doi.org/10.4155/fmc-2023-0017},
}
@article{weininger1989smiles,
title={SMILES. 2. Algorithm for the generation of a unique SMILES notation},
author={Weininger, David and Weininger, Arthur and Weininger, J.L.},
journal={Journal of Chemical Information and Computer Sciences},
volume={29},
number={2},
pages={97--101},
year={1989},
doi = {10.1021/ci00062a008},
url = {https://pubs.acs.org/doi/abs/10.1021/ci00062a008},
}
@misc{epa_smiles_tutorial,
title={SMILES molecular notation tutorial},
howpublished={\url{https://archive.epa.gov/med/med_archive_03/web/html/smiles.html}},
note={Accessed: 2024-08-26}
}
@article{shityakov2014in_silico,
title={In silico predictive model to determine vector-mediated transport properties for the blood-brain barrier choline transporter},
author={Shityakov, Sergey and Förster, Carola},
journal={Advances and Applications in Bioinformatics and Chemistry},
volume={7},
pages={23--36},
year={2014},
doi = {10.2147/AABC.S63749},
url = {https://www.dovepress.com/in-silico-predictive-model-to-determine-vector-mediated-transport-prop-peer-reviewed-article-AABC},
}
@article{shityakov2021scaffold,
title={Scaffold Searching of FDA and EMA-Approved Drugs Identifies Lead Candidates for Drug Repurposing in Alzheimer's Disease},
author={Shityakov, Sergey and Salvador, Edith and Pastorin, Giorgia and Förster, Carola},
journal={Frontiers in Chemistry},
volume={9},
year={2021},
doi={10.3389/fchem.2021.653154},
url = {https://www.frontiersin.org/articles/10.3389/fchem.2021.653154/full},
}
@article{kunwittaya2013logBB,
title={Influence of logBB cutoff on the prediction of blood-brain barrier permeability},
author={Kunwittaya, Sujitra and Nantasenamat, Chanin and Treeratanapiboon, Lakkana and Srisarin, Anusorn and Isarankura-Na-Ayudhya, Chakkrid and Prachayasittikul, Virapong},
journal={Biomedical and Applied Technology Journal},
volume={1},
pages={16--34},
year={2013},
}
@article{shityakov2015blood_brain,
title={Blood-brain barrier transport studies, aggregation, and molecular dynamics simulation of multiwalled carbon nanotube functionalized with fluorescein isothiocyanate},
author={Shityakov, Sergey and Salvador, Edith and Pastorin, Giorgia and Förster, Carola},
journal={International Journal of Nanomedicine},
volume={10},
pages={703--1713},
year={2015},
doi = {10.2147/IJN.S74061},
url = {https://www.dovepress.com/blood-brain-barrier-transport-studies-aggregation-and-molecular-dynami-peer-reviewed-article-IJN},
}
@article{clark1999rapid_calculation,
title={Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption},
author={Clark, David E.},
journal={Journal of Pharmaceutical Sciences},
volume={88},
number={8},
pages={807--814},
year={1999},
doi = {10.1021/js9804011},
url = {https://onlinelibrary.wiley.com/doi/abs/10.1021/js9804011},
}
@article{rishton2006blood_brain,
title={Computational approaches to the prediction of blood-brain barrier permeability: A comparative analysis of central nervous system drugs versus secretase inhibitors for Alzheimer's disease},
author={Rishton, G. Mark and LaBonte, Karen and Williams, Anthony J. and Kassam, Kadir and Kolovanov, Eugene},
journal={Current Opinion in Drug Discovery and Development},
volume={9},
number={3},
pages={303--313},
year={2006},
}