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Activity-directed synthesis (ADS) is a structure-blind, functional-driven molecular discovery approach. In this Concept, four case studies highlight the general applicability of ADS and showcase its flexibility to support different medicinal chemistry strategies. ADS deliberately harnesses reactions with multiple possible outcomes, and allows many chemotypes to be evaluated in parallel. Resources are focused on bioactive molecules, which emerge in tandem with associated synthetic routes. Some of the future challenges for ADS are highlighted, including the realisation of an autonomous molecular discovery platform. The prospects for ADS to become a mainstream lead generation approach are discussed. 相似文献
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Dr. Tomasz Ratajczyk Prof. Dr. Gerd Buntkowsky Dr. Torsten Gutmann Dr. Bartłomiej Fedorczyk Dr. Adam Mames Dr. Mariusz Pietrzak Zuzanna Puzio Piotr Grzegorz Szkudlarek 《Chembiochem : a European journal of chemical biology》2021,22(5):855-860
The biorelevant PyFALGEA oligopeptide ligand, which is selective towards the epidermal growth factor receptor (EGFR), has been successfully employed as a substrate in magnetic resonance signal amplification by reversible exchange (SABRE) experiments. It is demonstrated that PyFALGEA and the iridium catalyst IMes form a PyFALGEA:IMes molecular complex. The interaction between PyFALGEA:IMes and H2 results in a ternary SABRE complex. Selective 1D EXSY experiments reveal that this complex is labile, which is an essential condition for successful hyperpolarization by SABRE. Polarization transfer from parahydrogen to PyFALGEA is observed leading to significant enhancement of the 1H NMR signals of PyFALGEA. Different iridium catalysts and peptides are inspected to discuss the influence of their molecular structures on the efficiency of hyperpolarization. It is observed that PyFALGEA oligopeptide hyperpolarization is more efficient when an iridium catalyst with a sterically less demanding NHC ligand system such as IMesBn is employed. Experiments with shorter analogues of PyFALGEA, that is, PyLGEA and PyEA, show that the bulky phenylalanine from the PyFALGEA oligopeptide causes steric hindrance in the SABRE complex, which hampers hyperpolarization with IMes. Finally, a single-scan 1H NMR SABRE experiment of PyFALGEA with IMesBn revealed a unique pattern of NMR lines in the hydride region, which can be treated as a fingerprint of this important oligopeptide. 相似文献
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Dobrakowski Adam Gabriel Mykowiecka Agnieszka Marciniak Małgorzata Jaworski Wojciech Biecek Przemysław 《Journal of Intelligent Information Systems》2021,57(3):447-465
Journal of Intelligent Information Systems - Medical free-text records store a lot of useful information that can be exploited in developing computer-supported medicine. However, extracting the... 相似文献
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Dhiman Gaurav Soni Mukesh Pandey Hari Mohan Slowik Adam Kaur Harsimran 《Engineering with Computers》2021,37(4):3017-3035
Engineering with Computers - A novel hybrid many-objective evolutionary algorithm called Reference Vector Guided Evolutionary Algorithm based on hypervolume indicator (H-RVEA) is proposed in this... 相似文献
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Maria Teresa Vietri Giovanna DElia Gemma Caliendo Marianna Resse Amelia Casamassimi Luana Passariello Luisa Albanese Michele Cioffi Anna Maria Molinari 《International journal of molecular sciences》2021,22(7)
Prostate cancer (PCa) is globally the second most diagnosed cancer type and the most common cause of cancer-related deaths in men. Family history of PCa, hereditary breast and ovarian cancer (HBOC) and Lynch syndromes (LS), are among the most important risk factors compared to age, race, ethnicity and environmental factors for PCa development. Hereditary prostate cancer (HPCa) has the highest heritability of any major cancer in men. The proportion of PCa attributable to hereditary factors has been estimated in the range of 5–15%. To date, the genes more consistently associated to HPCa susceptibility include mismatch repair (MMR) genes (MLH1, MSH2, MSH6, and PMS2) and homologous recombination genes (BRCA1/2, ATM, PALB2, CHEK2). Additional genes are also recommended to be integrated into specific research, including HOXB13, BRP1 and NSB1. Importantly, BRCA1/BRCA2 and ATM mutated patients potentially benefit from Poly (ADP-ribose) polymerase PARP inhibitors, through a mechanism of synthetic lethality, causing selective tumor cell cytotoxicity in cell lines. Moreover, the detection of germline alterations in MMR genes has therapeutic implications, as it may help to predict immunotherapy benefits. Here, we discuss the current knowledge of the genetic basis for inherited predisposition to PCa, the potential target therapy, and the role of active surveillance as a management strategy for patients with low-risk PCa. Finally, the current PCa guideline recommendations are reviewed. 相似文献
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Harish Chander Adam C. Knight John C. Garner Chip Wade Daniel Carruth Samuel J. Wilson 《Ergonomics》2019,62(1):103-114
Postural stability has been shown to be impacted by footwear and task performed. This study analysed the impact of two military footwear, standard boot (STB) and minimalist boot (MTB) on postural stability, before (PRE) and after (POST) a load carriage task. Sixteen participants were tested for postural stability using sensory organisation and motor control tests on Neurocom Equitest?. Postural sway, equilibrium scores and postural latencies were analysed using a two-factor repeated measures ANOVA: boot type (STB-MTB)?×?time (PRE-POST) load carriage task. Significantly greater postural sway variables, lower balance scores and slower postural latencies were seen in STB and POST load carriage conditions (p?<?.05). The results suggest that MTB exhibited greater balance compared to STB in balance conditions that rely on somatosensory feedback and that balance is lowered after a load carriage task. Decrements in postural stability could be attributed to boot design characteristics and muscular exertion due to the load carriage task.
Practitioner Summary: Maintaining optimal postural stability is crucial in military. Impact of military footwear types and load carriage task on postural stability are addressed. Findings provide footwear design and physical exertion implications on postural stability leading to potential interventions that reduce postural stability decrements; thereby, reducing potential falls and fall related injuries. 相似文献