{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,3,25]],"date-time":"2025-03-25T04:10:45Z","timestamp":1742875845198,"version":"3.40.2"},"reference-count":47,"publisher":"IEEE","license":[{"start":{"date-parts":[[2024,7,15]],"date-time":"2024-07-15T00:00:00Z","timestamp":1721001600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2024,7,15]],"date-time":"2024-07-15T00:00:00Z","timestamp":1721001600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2024,7,15]]},"DOI":"10.1109\/embc53108.2024.10782410","type":"proceedings-article","created":{"date-parts":[[2024,12,17]],"date-time":"2024-12-17T19:07:21Z","timestamp":1734462441000},"page":"1-7","source":"Crossref","is-referenced-by-count":0,"title":["A Smart Strategy for Photoresponsive Molecules: Utilizing Generative Pre-trained Transformer and TDDFT Calculations in Drug Delivery"],"prefix":"10.1109","author":[{"given":"Junjie","family":"Hu","sequence":"first","affiliation":[{"name":"Imperial College London,Faculty of Medicine,London,UK"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Peng","family":"Wu","sequence":"additional","affiliation":[{"name":"Ningxia University,School of Chemistry and Chemical,Yinchuan,China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Qi","family":"Li","sequence":"additional","affiliation":[{"name":"College London,Department of Bioengineering Imperial,London,UK"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Shiyi","family":"Wang","sequence":"additional","affiliation":[{"name":"Imperial College London,National Heart & Lung Institute,London,UK"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xianglu","family":"Xiao","sequence":"additional","affiliation":[{"name":"MindRank Technologies Limited,AI Research Center,London,UK"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zhangming","family":"Niu","sequence":"additional","affiliation":[{"name":"MindRank Technologies Limited,AI Research Center,London,UK"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Binju","family":"Wang","sequence":"additional","affiliation":[{"name":"Xiamen University,Center for Theoretical Chemistry,Xiamen,China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Guang","family":"Yang","sequence":"additional","affiliation":[{"name":"College London,Department of Bioengineering Imperial,London,UK"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"263","reference":[{"key":"ref1","doi-asserted-by":"publisher","DOI":"10.1038\/s41551-021-00698-w"},{"key":"ref2","doi-asserted-by":"publisher","DOI":"10.1016\/j.addr.2019.05.001"},{"key":"ref3","doi-asserted-by":"publisher","DOI":"10.1002\/9781119857983.ch1"},{"key":"ref4","doi-asserted-by":"publisher","DOI":"10.3390\/pharmaceutics15071916"},{"key":"ref5","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202005029"},{"key":"ref6","doi-asserted-by":"publisher","DOI":"10.7150\/thno.14858"},{"key":"ref7","first-page":"65","article-title":"Nanoscale metal\u2013organic frameworks for phototherapy of cancer","volume-title":"Coordination Chemistry Reviews","volume":"379","author":"Lan","year":"2019"},{"key":"ref8","first-page":"414","article-title":"Light-triggered release from dye-loaded fluorescent lipid nanocarriers in vitro and in vivo","volume-title":"Colloids and Surfaces B: Biointerfaces","volume":"156","author":"Bouchaala","year":"2017"},{"key":"ref9","first-page":"133","article-title":"Light-responsive nanomedicine for biophotonic imaging and targeted therapy","volume":"138","author":"Son","year":"2019"},{"issue":"9","key":"ref10","first-page":"2873","article-title":"Photoswitchable Molecules in Long-Wavelength Light-Responsive Drug Delivery: From Molecular Design to Applications","volume-title":"Chemistry of Materials","volume":"30","author":"Jia","year":"2018"},{"key":"ref11","first-page":"15","article-title":"Engineered photo-responsive materials for near-infrared-triggered drug delivery","volume-title":"Journal of Industrial and Engineering Chemistry","volume":"31","author":"Cho","year":"2015"},{"issue":"2","key":"ref12","first-page":"288","article-title":"Photocleavage-based Photoresponsive Drug Delivery \u2020","volume-title":"Photochemistry and Photobiology","volume":"98","author":"Liu","year":"2021"},{"key":"ref13","first-page":"31","article-title":"Ultraviolet light-mediated drug delivery: Principles, applications, and challenges","volume-title":"Journal of Controlled Release","volume":"219","author":"Barhoumi","year":"2015"},{"issue":"4","key":"ref14","first-page":"316","article-title":"A clearer vision for in vivo imaging","volume-title":"Nature Biotechnology","volume":"19","author":"Weissleder","year":"2001"},{"issue":"7","key":"ref15","first-page":"1500437","article-title":"Lanthanide-Doped Upconversion Nanoparticles: Emerging Intelligent Light-Activated Drug Delivery Systems","volume-title":"Advanced Science","volume":"3","author":"Bagheri","year":"2016"},{"issue":"13","key":"ref16","first-page":"4584","article-title":"Smart Nanostructures for Cargo Delivery: Uncaging and Activating by Light","volume-title":"Journal of the American Chemical Society","volume":"139","author":"Karimi","year":"2017"},{"issue":"2","key":"ref17","first-page":"89","article-title":"Recent advances in light-responsive on-demand drug-delivery systems","volume-title":"Therapeutic Delivery","volume":"8","author":"Linsley","year":"2017"},{"key":"ref18","first-page":"18","article-title":"Photocontrolled release using one-photon absorption of visible or NIR light","volume-title":"Journal of Controlled Release","volume":"219","author":"Olejniczak","year":"2015"},{"issue":"13","key":"ref19","first-page":"1097","article-title":"Deep-learning models for lipid nanoparticle-based drug delivery","volume-title":"Nanomedicine (London, England)","volume":"16","author":"Harrison","year":"2021"},{"issue":"2","key":"ref20","first-page":"359","article-title":"The Future of Drug Delivery","volume-title":"Chemistry of Materials","volume":"35","author":"Gao","year":"2023"},{"issue":"9","key":"ref21","first-page":"1572","article-title":"Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction","volume-title":"ACS Central Science","volume":"5","author":"Schwaller","year":"2019"},{"article-title":"ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction","year":"2020","author":"Chithrananda","key":"ref22"},{"article-title":"Improving Language Understanding by Generative Pre-Training","year":"2018","author":"Openai","key":"ref23"},{"article-title":"Language Models are Unsupervised Multitask Learners","year":"2019","author":"Radford","key":"ref24"},{"article-title":"Language Models are Few-Shot Learners","year":"2020","author":"Brown","key":"ref25"},{"issue":"1-2","key":"ref26","first-page":"1700111","article-title":"Generative Recurrent Networks for De Novo Drug Design","volume-title":"Molecular Informatics","volume":"37","author":"Gupta","year":"2017"},{"article-title":"ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction","year":"2020","author":"Chithrananda","key":"ref27"},{"key":"ref28","doi-asserted-by":"crossref","DOI":"10.26434\/chemrxiv-2021-5fwjd","article-title":"Generative Pre-Training from Molecules","volume-title":"Cambridge Engage Preprints","author":"Adilov","year":"2021"},{"key":"ref29","first-page":"107911","article-title":"Generative Pre-trained Transformer (GPT) based model with relative attention for de novo drug design","volume-title":"Computational Biology and Chemistry","volume":"106","author":"Haroon","year":"2023"},{"key":"ref30","article-title":"Is GPT-3 all you need for low-data discovery in chemistry?","author":"Jablonka","year":"2023","journal-title":"Cambridge Engage Preprints"},{"issue":"5","key":"ref31","article-title":"Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning","volume-title":"Physical Review Letters","volume":"108","author":"Rupp","year":"2012"},{"issue":"9","key":"ref32","first-page":"095003","article-title":"Machine learning of molecular electronic properties in chemical compound space","volume-title":"New Journal of Physics","volume":"15","author":"Montavon","year":"2013"},{"issue":"25","key":"ref33","first-page":"8732","article-title":"970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13","volume-title":"Journal of the American Chemical Society","volume":"131","author":"Blum","year":"2009"},{"issue":"9","key":"ref34","first-page":"095003","article-title":"Machine learning of molecular electronic properties in chemical compound space","volume-title":"New Journal of Physics","volume":"15","author":"Montavon","year":"2013"},{"issue":"2","key":"ref35","first-page":"90","article-title":"Quantifying the chemical beauty of drugs","volume-title":"Nature chemistry","volume":"4","author":"Bickerton","year":"2012"},{"issue":"1","key":"ref36","first-page":"8","article-title":"Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions","volume-title":"Journal of Cheminformatics","volume":"1","author":"Ertl","year":"2009"},{"issue":"16","key":"ref37","first-page":"8736","article-title":"Generative Models as an Emerging Paradigm in the Chemical Sciences","volume-title":"Journal of the American Chemical Society","volume":"145","author":"Anstine","year":"2023"},{"issue":"1","key":"ref38","first-page":"73","article-title":"The ORCA program system","volume-title":"Wiley Interdisciplinary Reviews: Computational Molecular Science","volume":"2","author":"Neese","year":"2011"},{"issue":"13","key":"ref39","first-page":"6158","article-title":"Toward reliable density functional methods without adjustable parameters: The PBE0 model","volume-title":"The Journal of Chemical Physics","volume":"110","author":"Adamo","year":"1999"},{"issue":"18","key":"ref40","first-page":"3297","article-title":"Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy","volume-title":"Physical Chemistry Chemical Physics","volume":"7","author":"Weigend","year":"2005"},{"issue":"18","key":"ref41","first-page":"6378","article-title":"Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions","volume-title":"The Journal of Physical Chemistry B","volume":"113","author":"Marenich","year":"2009"},{"issue":"9","key":"ref42","first-page":"6174","article-title":"A review of methods for the calculation of solution free energies and the modelling of systems in solution","volume-title":"Physical Chemistry Chemical Physics","volume":"17","author":"Skyner","year":"2015"},{"issue":"15","key":"ref43","first-page":"154104","article-title":"A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu","volume-title":"The Journal of Chemical Physics","volume":"132","author":"Grimme","year":"2010"},{"issue":"15","key":"ref44","first-page":"1787","article-title":"Semiempirical GGA-type density functional constructed with a long-range dispersion correction","volume-title":"Journal of Computational Chemistry","volume":"27","author":"Grimme","year":"2006"},{"issue":"7","key":"ref45","first-page":"1456","article-title":"Effect of the damping function in dispersion corrected density functional theory","volume-title":"Journal of Computational Chemistry","volume":"32","author":"Grimme","year":"2011"},{"issue":"9","key":"ref46","first-page":"2873","article-title":"Photoswitchable Molecules in Long-Wavelength Light-Responsive Drug Delivery: From Molecular Design to Applications","volume-title":"Chemistry of Materials","volume":"30","author":"Jia","year":"2018"},{"key":"ref47","first-page":"15","article-title":"Engineered photo-responsive materials for near-infrared-triggered drug delivery","volume-title":"Journal of Industrial and Engineering Chemistry","volume":"31","author":"Cho","year":"2015"}],"event":{"name":"2024 46th Annual International Conference of the IEEE Engineering in Medicine and Biology Society (EMBC)","start":{"date-parts":[[2024,7,15]]},"location":"Orlando, FL, USA","end":{"date-parts":[[2024,7,19]]}},"container-title":["2024 46th Annual International Conference of the IEEE Engineering in Medicine and Biology Society (EMBC)"],"original-title":[],"link":[{"URL":"http:\/\/xplorestaging.ieee.org\/ielx8\/10781475\/10781494\/10782410.pdf?arnumber=10782410","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,3,24]],"date-time":"2025-03-24T17:43:44Z","timestamp":1742838224000},"score":1,"resource":{"primary":{"URL":"https:\/\/ieeexplore.ieee.org\/document\/10782410\/"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,7,15]]},"references-count":47,"URL":"https:\/\/doi.org\/10.1109\/embc53108.2024.10782410","relation":{},"subject":[],"published":{"date-parts":[[2024,7,15]]}}}