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| http://dx.doi.org/10.3389/fnins.2023.998818 | DOI Listing |
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fragSMILES as a chemical string notation for advanced fragment and chirality representation.
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Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari Aldo Moro, Bari, Italy.
Generative models have revolutionized de novo drug design, allowing to produce molecules on-demand with desired physicochemical and pharmacological properties. String based molecular representations, such as SMILES (Simplified Molecular Input Line Entry System) and SELFIES (Self-Referencing Embedded Strings), have played a pivotal role in the success of generative approaches, thanks to their capacity to encode atom- and bond- information and ease-of-generation. However, such 'atom-level' string representations could have certain limitations, in terms of capturing information on chirality, and synthetic accessibility of the corresponding designs.
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Despite the maturity and sophistication of anaesthesia workstations, improvements in our understanding of intraoperative mechanical ventilation, and use of less invasive surgical techniques, postoperative pulmonary complications (PPCs) are still a common problem in surgical patients of all ages. PPCs are associated with a higher incidence of perioperative morbidity and mortality, longer hospital stays, and higher healthcare costs. PPCs are strongly associated with anaesthesia-induced atelectasis, which predisposes to lung damage when partially collapsed lungs are subjected to mechanical ventilation.
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