Chemical Science最新文献_第3页

Sequence-defined Phosphoestamers for Selective Inhibition of the KRASG12D/RAF1 Interaction 用于选择性抑制 KRASG12D/RAF1 相互作用的序列定义的磷酸estamers

IF 8.4 1区化学

Chemical Science Pub Date : 2024-11-18 DOI: 10.1039/d4sc07218a

Bini Claringbold, Steven Vance, Alexandra Paul, James Williamson, Michelle D. Garrett, Christopher J. Serpell

{"title":"Sequence-defined Phosphoestamers for Selective Inhibition of the KRASG12D/RAF1 Interaction","authors":"Bini Claringbold, Steven Vance, Alexandra Paul, James Williamson, Michelle D. Garrett, Christopher J. Serpell","doi":"10.1039/d4sc07218a","DOIUrl":"https://doi.org/10.1039/d4sc07218a","url":null,"abstract":"RAS proteins are the most frequently mutated in cancer, yet they have proved extremely difficult to target for drug discovery, largely because interfering with the interaction of RAS with its downstream effectors comes up against the challenge of protein-protein interactions (PPIs). Sequence-defined synthetic oligomers could combine the precision and customisability of synthetic molecules with the size requirements to address entire PPI surfaces. We have adapted the phosphoramidite chemistry of oligonucleotide synthesis to produce a library of nearly one million non-nucleosidic oligophosphoester sequences (phosphoestamers) composed of units taken from synthetic supramolecular chemistry, and used a fluorescent-activated bead sorting (FABS) process to select those that inhibit the interaction between KRASG12D (the most prevalent, and undrugged, RAS mutant) and RAF, a downstream effector of RAS that drives cell proliferation. Hits were identified using tandem mass spectrometry, and orthogonal validation showed effective inhibition of KRASG12D with IC50 values as low as 25 nM, and excellent selectivity over the wild type form. These findings have the potential to lead to new drugs that target mutant RAS-driven cancers, and provide proof-of-principle for the phosphoestamer chemical platform against PPIs in general – opening up new possibilities in neurodegenerative disease, viral infection, and many more conditions.","PeriodicalId":9909,"journal":{"name":"Chemical Science","volume":"41 1","pages":""},"PeriodicalIF":8.4,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142665401","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Effects of benzoheterocyclic annelation on the s-indacene core: a computational analysis 苯并杂环环化对 s-indacene 核心的影响：计算分析

IF 8.4 1区化学

Chemical Science Pub Date : 2024-11-18 DOI: 10.1039/d4sc06812b

Gabrielle I. Warren, Katarzyna Młodzikowska-Pieńko, Said Jalife, Isabella S. Demachkie, Judy I. Wu, Michael M. Haley, Renana Gershoni-Poranne

{"title":"Effects of benzoheterocyclic annelation on the s-indacene core: a computational analysis","authors":"Gabrielle I. Warren, Katarzyna Młodzikowska-Pieńko, Said Jalife, Isabella S. Demachkie, Judy I. Wu, Michael M. Haley, Renana Gershoni-Poranne","doi":"10.1039/d4sc06812b","DOIUrl":"https://doi.org/10.1039/d4sc06812b","url":null,"abstract":"Aromaticity and antiaromaticity are pivotal concepts in chemistry, with significant implications for molecular properties and reactivity. In particular, thanks to their increased conductivity and small HOMO–LUMO energy gaps, antiaromatic molecules are promising for use in organic electronics. The inherent instability of such molecules is often addressed by carbocyclic fusion, which also reduces the antiaromaticity of the core structure. Herein, we have employed a computational approach to explore the effects of heterocyclic fusion on the s-indacene core, focusing on three main aspects: the impact of the heteroatom, the heterocycle, and extended conjugation. We found that the heteroatoms themselves can substantially modulate antiaromaticity, and that the site of substitution plays a large role in the extent of stabilization afforded. Heterocycle fusion further modulates antiaromaticity, though to a lesser extent than the heteroatom effect. This effect diminishes upon benzannelation, highlighting the complexity of aromatic and antiaromatic interplay. Our findings offer a nuanced understanding of the factors affecting antiaromaticity in s-indacene-based polycyclic systems, providing a conceptual framework for predicting and tuning these properties for applications in organic electronics. This work underscores the importance of both substitution position and heterocyclic fusion in designing stable antiaromatic compounds.","PeriodicalId":9909,"journal":{"name":"Chemical Science","volume":"169 1","pages":""},"PeriodicalIF":8.4,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142665395","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

An Ultra-fast Reaction Process for Recycling Lithium Ion Batteries via Galvanic Cell Interaction 通过电化学电池相互作用回收锂离子电池的超快速反应过程

IF 8.4 1区化学

Chemical Science Pub Date : 2024-11-18 DOI: 10.1039/d4sc06076h

Long Ye, Zhilong Xu, Haiqaing Gong, Zhiming Xiao, Bao Zhang, Lei Ming, Xing Ou

{"title":"An Ultra-fast Reaction Process for Recycling Lithium Ion Batteries via Galvanic Cell Interaction","authors":"Long Ye, Zhilong Xu, Haiqaing Gong, Zhiming Xiao, Bao Zhang, Lei Ming, Xing Ou","doi":"10.1039/d4sc06076h","DOIUrl":"https://doi.org/10.1039/d4sc06076h","url":null,"abstract":"The efficient realization of closed-loop process is an ultimate goal for reusing the retired lithium-ion batteries (LIBs), yet the complicated recycling processes of leaching and purification in acid atmosphere are totally different with the regeneration method of cathode precursor in alkali solution inevitably resulting in the redundant consumption of acid/ammonia solutions and increased burden of green environment, Herein, considering the advantages of selective extraction and similar chemical surroundings between recovery and regeneration, ammonia-leaching has been proposed to achieve the short-process closed-loop recycling with effective impurity removal. Particularly, benefited from the galvanic cell interaction, the sluggish reaction rate and relative harsh reaction conditions of ammonia-leaching are well-addressed. High leaching efficiency can be achieved within 10 min, where nearly 80% valuable metals are extracted in the initial 1 min. Notably, this leaching solution after purification can be used to directly synthesize the cathode precursor by commercial alkali co-precipitation method, which is invulnerable to apply acid-base solutions back and forth. Compared with traditional solid-to-liquid reaction with shrinking core model, the solid-to-solid reaction with galvanic cell interaction substantially address the inherent issue of sluggish leaching efficiency, exhibiting much stronger competitiveness in leaching rate and environment cost. Thus, it provides prospects to achieve the large-scale recycling and regeneration of spent LIBs simultaneously in the whole-process alkali-atmosphere.","PeriodicalId":9909,"journal":{"name":"Chemical Science","volume":"9 1","pages":""},"PeriodicalIF":8.4,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142665397","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Tunable Synthesis of Heteroleptic Zirconium-Based Porous Coordination Cages 可调式合成异色锆基多孔配位笼

IF 8.4 1区化学

Chemical Science Pub Date : 2024-11-18 DOI: 10.1039/d4sc06023g

Merissa N. Morey, Christine M. Montone, Michael Dworzak, Glenn P A Yap, Eric D Bloch

{"title":"Tunable Synthesis of Heteroleptic Zirconium-Based Porous Coordination Cages","authors":"Merissa N. Morey, Christine M. Montone, Michael Dworzak, Glenn P A Yap, Eric D Bloch","doi":"10.1039/d4sc06023g","DOIUrl":"https://doi.org/10.1039/d4sc06023g","url":null,"abstract":"Zirconium-based porous coordination cages have been widely studied and have shown to be potentially useful for many applications as a result of their tunability and stability, likely as a result of their status as a molecular equivalent to the small 8 Å tetrahedral pores of UiO-66 (Zr6(μ3-O)4(μ2-OH)4(C8O4H4)6). Functional groups attached to these molecular materials endows them with a range of tunable properties. While so-called multivariate MOFs, structures containing multiple types of functional groups on different bridging ligands within a structure are common, incorporating multiple functional moieties in permanently microporous molecular materials has proved challenging. By applying a mixed-ligand, or heteroleptic, synthesis strategy to cage formation, we have designed a straight-forward, one-pot synthesis of 10 Å zirconium-based molecular cages in a basket-shaped, or Zr12L6, geometry containing 3:3 ratios of combinations of two types of functional moieties from 11 different ligand options. Additionally, using more sterically hindered ligands, such as 5-benzyloxybenzene dicarboxylate, we show that ligand geometry governs the resulting cage geometry. This method allows for multiple functional groups to be incorporated in molecular cages and the ratio of moieties incorporated can be easily controlled. With this strategy in hand, we show that ligands for which zirconium cage syntheses have been elusive, such as 2,5-dihydroxybenzene dicarboxylate, have now been successfully incorporated into porous structures.","PeriodicalId":9909,"journal":{"name":"Chemical Science","volume":"13 1","pages":""},"PeriodicalIF":8.4,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142670701","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Double enhancement of protonation and conjugation in donor–imine–donor covalent organic frameworks for photocatalytic hydrogen evolution 用于光催化氢气进化的供体-分子-供体共价有机框架中质子化和共轭作用的双重增强

IF 8.4 1区化学

Chemical Science Pub Date : 2024-11-18 DOI: 10.1039/d4sc07028c

Huan He, Rongchen Shen, Yuhao Yan, Dejun Chen, Zhixiong Liu, Lei Hao, Xin Zhang, Peng Zhang, Xin Li

{"title":"Double enhancement of protonation and conjugation in donor–imine–donor covalent organic frameworks for photocatalytic hydrogen evolution","authors":"Huan He, Rongchen Shen, Yuhao Yan, Dejun Chen, Zhixiong Liu, Lei Hao, Xin Zhang, Peng Zhang, Xin Li","doi":"10.1039/d4sc07028c","DOIUrl":"https://doi.org/10.1039/d4sc07028c","url":null,"abstract":"Covalent organic frameworks (COFs) have emerged as highly promising platforms for photocatalytic water splitting. However, exploring the structure–activity relationships in different COF systems remains challenging. In this study, three donor–imine–donor (D–I–D) COFs as relatively pure model materials were carefully selected to investigate the effect of protonation and conjugation on the mechanism of photocatalytic H2 evolution. Unlike widely reported donor–acceptor (D–A) COF systems, these three ideal COFs have short electronic channels and lack chemical bond isomerism and heteroatoms in building blocks. These aspects are beneficial for a comprehensive investigation of the underlying mechanisms at the active sites of the imine bond. Both the calculation and experimental results indicate that increasing the conjugation intensity can enhance the efficiency of exciton dissociation and charge transfer rates. Protonation can also dominantly enhance the light absorption capacity and electron transport efficiency of D–I–D COFs. After protonation, the Py-hCOF with optimal conjugation intensity exhibits a remarkable H2 evolution rate of 44.2 mmol g−1 h−1 under visible light, which is 88.4 times higher than that of Tpe-hCOF. This result highlights the crucial roles of simultaneous enhancement of the protonation and conjugation in improving photocatalytic hydrogen evolution of COFs, providing valuable insights for the design of COF materials to achieve the superior electronic functions in photocatalysis.","PeriodicalId":9909,"journal":{"name":"Chemical Science","volume":"99 1","pages":""},"PeriodicalIF":8.4,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142665349","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Ultra-long cycle sodium ion batteries enabled by glutaric anhydride additive 利用戊二酸酐添加剂实现超长循环钠离子电池

IF 8.4 1区化学

Chemical Science Pub Date : 2024-11-18 DOI: 10.1039/d4sc06492e

Qin Zhou, Cong Xia, Zhifan Kuang, Mengran Guo, Hao Zhang, Haojie Wan, Shiquan Wang, Lin Li, Jianwen Liu

{"title":"Ultra-long cycle sodium ion batteries enabled by glutaric anhydride additive","authors":"Qin Zhou, Cong Xia, Zhifan Kuang, Mengran Guo, Hao Zhang, Haojie Wan, Shiquan Wang, Lin Li, Jianwen Liu","doi":"10.1039/d4sc06492e","DOIUrl":"https://doi.org/10.1039/d4sc06492e","url":null,"abstract":"For sodium-ion batteries, solving the pain point of short cycle life is the key to large-scale promotion for the industry, and the electrolyte plays an important role on it. Herein, this work is on purpose to design a practical sodium ion battery electrolyte with industrial application value and introduces anhydride compounds as additives for the first time. Meanwhile, by adjusting the solvent composition and using the combination of ether and ester solvent, the optimal electrolyte formulation 1 M NaPF6+DME/VC (1:1, v/v)+2 wt.% GA is designed. Na+-VC, which has the highest occupied molecular orbital in this electrolyte, is preferentially oxidized to form cathode electrolyte interface on the cathode. And synchronously, Na+-GA with the lowest unoccupied molecular orbital is preferentially reduced to form surface electrolyte interface on the anode. This electrolyte can achieve simultaneous film formation on both sides of the electrode, thus greatly increasing the cycle life of sodium-ion battery. For example, the Na||NVP battery still maintains a specific capacity of 91.16 mAh g-1 with a capacity retention rate of 85.06% after 2500 cycles. And the NVP||HC full battery also retains a capacity retention rate of 66.50% after 800 cycles. This work will provide important ideas and strong evidence for the industrial application of sodium ion battery electrolyte with long cycle life.","PeriodicalId":9909,"journal":{"name":"Chemical Science","volume":"64 1","pages":""},"PeriodicalIF":8.4,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142665407","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Copper depletion-induced tumor cuproptosis 铜耗竭诱导的肿瘤杯突症

IF 8.4 1区化学

Chemical Science Pub Date : 2024-11-18 DOI: 10.1039/d4sc04712e

Min Zhou, Faheem Muhammad, Jingyuan Zhao, Yihong Zhang, Tong Li, Jiayuan Feng, Hui Wei

{"title":"Copper depletion-induced tumor cuproptosis","authors":"Min Zhou, Faheem Muhammad, Jingyuan Zhao, Yihong Zhang, Tong Li, Jiayuan Feng, Hui Wei","doi":"10.1039/d4sc04712e","DOIUrl":"https://doi.org/10.1039/d4sc04712e","url":null,"abstract":"Copper homeostasis is crucial for cells, especially for rapidly proliferating cancerous cells. Copper imbalance-induced cell death (i.e., cuproptosis) has emerged as a new strategy for tumor therapy. While copper accumulation-induced cuproptosis has been extensively investigated and its underlying mechanism recently elaborated, copper depletion-induced cuproptosis remains largely unexplored. Herein, we demonstrated copper depletion-induced tumor cuproptosis through the development of a smart copper-depleting nanodrug (i.e., ZnS nanoparticle), leveraging a cation exchange reaction between ZnS and copper ions. This cation exchange reaction is driven by the large difference in solubility product constants (Ksp) between ZnS and CuS. Our ZnS nanoparticle demonstrated a potent copper-depleting ability, which induced tumor cuproptosis both in vitro and in vivo. We proposed a copper-depleting mechanism primarily linked to the dysfunction of cellular copper-contained enzymes, contrasting with the mechanism of copper accumulation-induced cuproptosis. Furthermore, by modifying the ZnS nanoparticle with a polydopamine shell and a glucose transporter 1 DNAzyme (GD), we developed a multifunctional copper nanoconsumer with strong tumor growth and metastatic inhibition activity, enhancing copper depletion-promoted tumor therapy.","PeriodicalId":9909,"journal":{"name":"Chemical Science","volume":"51 1","pages":""},"PeriodicalIF":8.4,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142665400","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Donor-free 9,10-dihydro-9,10-dialuminaanthracenes 不含供体的 9,10-二氢-9,10-二铝蒽

IF 8.4 1区化学

Chemical Science Pub Date : 2024-11-18 DOI: 10.1039/d4sc06940d

Paula L. Lückert, Jannik Gilmer, Alexander Virovets, Hans-Wolfram Lerner, Matthias Wagner

{"title":"Donor-free 9,10-dihydro-9,10-dialuminaanthracenes","authors":"Paula L. Lückert, Jannik Gilmer, Alexander Virovets, Hans-Wolfram Lerner, Matthias Wagner","doi":"10.1039/d4sc06940d","DOIUrl":"https://doi.org/10.1039/d4sc06940d","url":null,"abstract":"Despite their promising potential, e.g., as ditopic, cooperatively binding Lewis acids, 9,10-dihydro-9,10-dialuminaanthracenes (DAA-R2; R: terminal Al-bonded substituent) have remained unexplored for long due to the challenges in synthesizing the ligand-free species. We demonstrate that DAA-Me2 is accessible via the reaction of 1,2-(Me3Sn)2C6H4 with AlMe3, producing volatile SnMe4 as the sole byproduct. In non-polar solvents and in the solid state, DAA-Me2 exists as a dimer (DAA-Me2)2. Treatment of (DAA-Me2)2 with 4 equiv AlBr3 cleaves the dimer, leads to quantitative Me/Br exchange, and forms the double AlBr3 adduct DAA-Br2·(AlBr3)2. Removal of AlBr3 with 2,2'-bipyridine gives free DAA-Br2, which also dimerizes in the absence of bases to form (DAA-Br2)2. (DAA-Me2)2 and (DAA-Br2)2 readily react with mono- (e.g., pyridine) or ditopic Lewis bases (e.g., potassium pyrazolide) to afford trans-diadducts or triptycene-type frameworks. Upon addition of [nBu4N]Br, DAA-Br2·(AlBr3)2 undergoes selective cleavage of Al‒C bonds to produce the Br‒ chelate complex of 1,2-(Br2Al)2C6H4, a valuable synthon for 1,2-dideprotonated benzenes.","PeriodicalId":9909,"journal":{"name":"Chemical Science","volume":"51 1","pages":""},"PeriodicalIF":8.4,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142665406","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Why do Some Metal Ions Spontaneously Form Nanoparticles in Water Microdroplets: Disentangling the Contributions of Air–Water Interface and Bulk Redox Chemistry 为什么一些金属离子会在水微滴中自发形成纳米颗粒？厘清空气-水界面和块体氧化还原化学的贡献

IF 8.4 1区化学

Chemical Science Pub Date : 2024-11-18 DOI: 10.1039/d4sc03217a

Muzzamil Ahmad Eatoo, Nimer Wehbe, Najeh Kharbatia, Xianrong Guo, Himanshu Mishra

{"title":"Why do Some Metal Ions Spontaneously Form Nanoparticles in Water Microdroplets: Disentangling the Contributions of Air–Water Interface and Bulk Redox Chemistry","authors":"Muzzamil Ahmad Eatoo, Nimer Wehbe, Najeh Kharbatia, Xianrong Guo, Himanshu Mishra","doi":"10.1039/d4sc03217a","DOIUrl":"https://doi.org/10.1039/d4sc03217a","url":null,"abstract":"Water microdroplets containing 100 µM HAuCl4 have been shown to reduce gold ions into gold nanoparticles spontaneously. It has been suggested that this chemical transformation takes place at the air–water interface of microdroplets, albeit without mechanistic insights. We compared the fate of several metallic salts in water, methanol, ethanol, and acetonitrile in bulk phase and microdroplet geometry (sprays). Experiments revealed that when HAuCl4 (or PtCl4) is added to bulk water (or methanol or ethanol), metal NPs appear spontaneously. Over time, the nanoparticles grow, evidenced by the bulk solutions’ changing colors. If a bulk solution is sprayed pneumatically and microdroplets are collected, the NP size distribution is not significantly enhanced. We find that the reduction of metal ions is accompanied by the oxidation of water (or alcohols); however, these redox reactions are minimal in acetonitrile. This establishes that the spontaneous reduction of metal ions is (i) not limited to water or gold ions, (ii) not driven by the air-water interface of microdroplets, and (iii) it appears to be a general phenomenon for solvents containing hydroxyl groups. These results advance our understanding of aquatic chemistry and liquids in general and should be relevant in soil chemistry, biogeochemistry, electrochemistry, and green chemistry.","PeriodicalId":9909,"journal":{"name":"Chemical Science","volume":"225 1","pages":""},"PeriodicalIF":8.4,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142665451","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

SynAsk: Unleashing the Power of Large Language Models in Organic Synthesis SynAsk：在有机合成中释放大型语言模型的力量

IF 8.4 1区化学

Chemical Science Pub Date : 2024-11-18 DOI: 10.1039/d4sc04757e

Chonghuan Zhang, Qianghua Lin, Biwei Zhu, Haopeng Yang, Xiao Lian, Hao Deng, Jiajun Zheng, Kuangbiao Liao

{"title":"SynAsk: Unleashing the Power of Large Language Models in Organic Synthesis","authors":"Chonghuan Zhang, Qianghua Lin, Biwei Zhu, Haopeng Yang, Xiao Lian, Hao Deng, Jiajun Zheng, Kuangbiao Liao","doi":"10.1039/d4sc04757e","DOIUrl":"https://doi.org/10.1039/d4sc04757e","url":null,"abstract":"The field of natural language processing (NLP) has witnessed a transformative shift with the emergence of large language models (LLMs), revolutionizing various language tasks and applications, and the integration of LLM into specialized domains enhances their capabilities for domain-specific applications. Notably, NLP has made significant strides in organic chemistry, particularly in predicting synthetic tasks, paving the way for the development of LLMs tailored to the organic chemistry field. In this work, we introduce SynAsk, a comprehensive organic chemistry domain-specific LLM platform developed by AIChemEco Inc. By finetuning an LLM with domain-specific data and integrating it with a chain of thought approach, SynAsk seamlessly accesses our knowledge base and advanced chemistry tools in a question-and-answer format. This includes functionalities such as a basic chemistry knowledge base, molecular information retrieval, reaction performance prediction, retrosynthesis prediction, chemical literature acquisition, and more. This novel methodology synergizes fine-tuning techniques with external resource integration, resulting in an organic chemistry-specific model poised to facilitate research and discovery in the field. Accessible via https://synask.aichemeco.com, SynAsk represents a significant advancement in leveraging NLP for synthetic applications.","PeriodicalId":9909,"journal":{"name":"Chemical Science","volume":"80 1","pages":""},"PeriodicalIF":8.4,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142665396","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0