Pub Date : 2025-07-23DOI: 10.1038/s41570-025-00737-z
Aled M. Edwards, Dafydd R. Owen, The Structural Genomics Consortium Target 2035 Working Group
Target 2035 is a global initiative that aims to develop a potent and selective pharmacological modulator, such as a chemical probe, for every human protein by 2035. Here, we describe the Target 2035 roadmap to develop computational methods to improve small-molecule hit discovery, which is a key bottleneck in the discovery of chemical probes. Large, publicly available datasets of high-quality protein–small-molecule binding data will be created using affinity-selection mass spectrometry and DNA-encoded chemical library screening. Positive and negative data will be made openly available, and the machine learning community will be challenged to use these data to build models and predict new, diverse small-molecule binders. Iterative cycles of prediction and testing will lead to improved models and more successful predictions. By 2030, Target 2035 will have identified experimentally verified hits for thousands of human proteins and advanced the development of open-access algorithms capable of predicting hits for proteins for which there are not yet any experimental data. Target 2035 aims to develop a potent and selective pharmacological modulator for every human protein by 2035 with the results made publicly available. This Roadmap article sets out how that will be achieved.
{"title":"Protein–ligand data at scale to support machine learning","authors":"Aled M. Edwards, Dafydd R. Owen, The Structural Genomics Consortium Target 2035 Working Group","doi":"10.1038/s41570-025-00737-z","DOIUrl":"10.1038/s41570-025-00737-z","url":null,"abstract":"Target 2035 is a global initiative that aims to develop a potent and selective pharmacological modulator, such as a chemical probe, for every human protein by 2035. Here, we describe the Target 2035 roadmap to develop computational methods to improve small-molecule hit discovery, which is a key bottleneck in the discovery of chemical probes. Large, publicly available datasets of high-quality protein–small-molecule binding data will be created using affinity-selection mass spectrometry and DNA-encoded chemical library screening. Positive and negative data will be made openly available, and the machine learning community will be challenged to use these data to build models and predict new, diverse small-molecule binders. Iterative cycles of prediction and testing will lead to improved models and more successful predictions. By 2030, Target 2035 will have identified experimentally verified hits for thousands of human proteins and advanced the development of open-access algorithms capable of predicting hits for proteins for which there are not yet any experimental data. Target 2035 aims to develop a potent and selective pharmacological modulator for every human protein by 2035 with the results made publicly available. This Roadmap article sets out how that will be achieved.","PeriodicalId":18849,"journal":{"name":"Nature reviews. Chemistry","volume":"9 9","pages":"634-645"},"PeriodicalIF":51.7,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.nature.comhttps://www.nature.com/articles/s41570-025-00737-z.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144699090","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-07-21DOI: 10.1038/s41570-025-00744-0
Sabine Müller
Trinucleotide triphosphates act as both chaperones and as substrates for primer-free RNA synthesis by a polymerase ribozyme. They invade and maintain the single-stranded state of RNA strands, thereby overcoming a significant obstacle to prebiotic RNA copying and replication.
{"title":"The power of triplets","authors":"Sabine Müller","doi":"10.1038/s41570-025-00744-0","DOIUrl":"10.1038/s41570-025-00744-0","url":null,"abstract":"Trinucleotide triphosphates act as both chaperones and as substrates for primer-free RNA synthesis by a polymerase ribozyme. They invade and maintain the single-stranded state of RNA strands, thereby overcoming a significant obstacle to prebiotic RNA copying and replication.","PeriodicalId":18849,"journal":{"name":"Nature reviews. Chemistry","volume":"9 8","pages":"504-505"},"PeriodicalIF":51.7,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144678266","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}
Pub Date : 2025-07-18DOI: 10.1038/s41570-025-00740-4
Carlota Bozal-Ginesta, Sergio Pablo-García, Changhyeok Choi, Albert Tarancón, Alán Aspuru-Guzik
Machine learning techniques have emerged as a useful tool for identifying complex patterns and correlations in large datasets, such as associating catalyst performance to its physicochemical properties. In the heterogeneous catalysis communities, machine learning models have mostly been developed using high-throughput quantum chemistry calculations, with only a few case studies resulting in experimentally validated catalyst improvements. This limited success may be due to the use of simplified catalyst structures in computational studies and the lack of comprehensive experimental datasets. In this Review, we bring together studies integrating high-throughput approaches and machine learning for the advancement of solid heterogeneous catalysis, leveraging both experimental and computational data. We systematically analyse trends in the field, based on the descriptors used as model input and output; the materials, devices, or reactions investigated; the dataset size; and the overall achievements. Furthermore, for models reporting unitless R2 values, we compare the performances based on these mentioned trends. Machine learning aids heterogeneous catalysis research by linking performance to physicochemical controllable properties. This Review discusses experimental and computational high-throughput and machine learning approaches, comparing them by modelling method, features, dataset size, accuracy and reaction type.
{"title":"Developing machine learning for heterogeneous catalysis with experimental and computational data","authors":"Carlota Bozal-Ginesta, Sergio Pablo-García, Changhyeok Choi, Albert Tarancón, Alán Aspuru-Guzik","doi":"10.1038/s41570-025-00740-4","DOIUrl":"10.1038/s41570-025-00740-4","url":null,"abstract":"Machine learning techniques have emerged as a useful tool for identifying complex patterns and correlations in large datasets, such as associating catalyst performance to its physicochemical properties. In the heterogeneous catalysis communities, machine learning models have mostly been developed using high-throughput quantum chemistry calculations, with only a few case studies resulting in experimentally validated catalyst improvements. This limited success may be due to the use of simplified catalyst structures in computational studies and the lack of comprehensive experimental datasets. In this Review, we bring together studies integrating high-throughput approaches and machine learning for the advancement of solid heterogeneous catalysis, leveraging both experimental and computational data. We systematically analyse trends in the field, based on the descriptors used as model input and output; the materials, devices, or reactions investigated; the dataset size; and the overall achievements. Furthermore, for models reporting unitless R2 values, we compare the performances based on these mentioned trends. Machine learning aids heterogeneous catalysis research by linking performance to physicochemical controllable properties. This Review discusses experimental and computational high-throughput and machine learning approaches, comparing them by modelling method, features, dataset size, accuracy and reaction type.","PeriodicalId":18849,"journal":{"name":"Nature reviews. Chemistry","volume":"9 9","pages":"601-616"},"PeriodicalIF":51.7,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144668025","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}
Pub Date : 2025-07-14DOI: 10.1038/s41570-025-00735-1
Shiqi Jia , Yudong Hao , Yuedi Li , Yu Lan
Chiral medium-sized rings (MSRs), cyclic molecular structures comprising 7–11-membered rings, are prevalent in bioactive molecules owing to their unique three-dimensional structures and pharmacological properties. Compared with the extensively studied central chirality, MSRs with unconventional chirality — that is, axial chirality, inherent chirality and planar chirality — remain underexplored. The past decade has witnessed rapid advances in this field, with breakthroughs in their synthesis and applications. This Review is structured around the three underexplored types of chirality exhibited in MSRs detailing their key synthetic strategies, with a critical evaluation of their advantages and limitations. Additionally, the factors that influence the conformational stability of chiral MSRs are discussed using structure and energy analysis. Chiral medium-sized rings (MSRs) beyond central chirality, with unique rigid–flexible features, show broad potential. This Review highlights progress in the enantioselective synthesis of axial, inherent and planar chiral MSRs, and it critically assesses key synthetic strategies.
{"title":"Chiral medium-sized rings beyond central chirality","authors":"Shiqi Jia \u0000 , Yudong Hao \u0000 , Yuedi Li \u0000 , Yu Lan","doi":"10.1038/s41570-025-00735-1","DOIUrl":"10.1038/s41570-025-00735-1","url":null,"abstract":"Chiral medium-sized rings (MSRs), cyclic molecular structures comprising 7–11-membered rings, are prevalent in bioactive molecules owing to their unique three-dimensional structures and pharmacological properties. Compared with the extensively studied central chirality, MSRs with unconventional chirality — that is, axial chirality, inherent chirality and planar chirality — remain underexplored. The past decade has witnessed rapid advances in this field, with breakthroughs in their synthesis and applications. This Review is structured around the three underexplored types of chirality exhibited in MSRs detailing their key synthetic strategies, with a critical evaluation of their advantages and limitations. Additionally, the factors that influence the conformational stability of chiral MSRs are discussed using structure and energy analysis. Chiral medium-sized rings (MSRs) beyond central chirality, with unique rigid–flexible features, show broad potential. This Review highlights progress in the enantioselective synthesis of axial, inherent and planar chiral MSRs, and it critically assesses key synthetic strategies.","PeriodicalId":18849,"journal":{"name":"Nature reviews. Chemistry","volume":"9 9","pages":"617-633"},"PeriodicalIF":51.7,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144622438","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}
Pub Date : 2025-07-11DOI: 10.1038/s41570-025-00742-2
Xuezhi Yang, Haiyan Zhang, Qian Liu, Guibin Jiang
The lithium-ion battery industry is driving the global clean energy transition but faces growing sustainability challenges. Pollution and recycling bottlenecks span the entire materials life cycle, emphasizing the urgent need for integrated chemical, environmental and policy frameworks to guide risk assessments and sustainable development.
{"title":"The Li-ion battery industry and its challenges","authors":"Xuezhi Yang, Haiyan Zhang, Qian Liu, Guibin Jiang","doi":"10.1038/s41570-025-00742-2","DOIUrl":"10.1038/s41570-025-00742-2","url":null,"abstract":"The lithium-ion battery industry is driving the global clean energy transition but faces growing sustainability challenges. Pollution and recycling bottlenecks span the entire materials life cycle, emphasizing the urgent need for integrated chemical, environmental and policy frameworks to guide risk assessments and sustainable development.","PeriodicalId":18849,"journal":{"name":"Nature reviews. Chemistry","volume":"9 8","pages":"497-498"},"PeriodicalIF":51.7,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144603696","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}
Pub Date : 2025-07-11DOI: 10.1038/s41570-025-00741-3
Yuanfu Ren, Kuo-Wei Huang, Huabin Zhang
Despite over half a century of development, catalysts still cannot mimic the efficiency of plants in producing oxygen. By considering spatiotemporal aspects in electrocatalyst design, researchers can transplant the concept of direct oxo–oxo coupling from natural metalloenzymes to heterogeneous catalyst surfaces, thus pushing oxygen-evolution activity beyond conventional limits.
{"title":"Pursuing spatiotemporal coordination in electrocatalysis","authors":"Yuanfu Ren, Kuo-Wei Huang, Huabin Zhang","doi":"10.1038/s41570-025-00741-3","DOIUrl":"10.1038/s41570-025-00741-3","url":null,"abstract":"Despite over half a century of development, catalysts still cannot mimic the efficiency of plants in producing oxygen. By considering spatiotemporal aspects in electrocatalyst design, researchers can transplant the concept of direct oxo–oxo coupling from natural metalloenzymes to heterogeneous catalyst surfaces, thus pushing oxygen-evolution activity beyond conventional limits.","PeriodicalId":18849,"journal":{"name":"Nature reviews. Chemistry","volume":"9 8","pages":"501-503"},"PeriodicalIF":51.7,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144603702","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}
Pub Date : 2025-07-10DOI: 10.1038/s41570-025-00743-1
Cesar Horna-Saldaña, Xavi Canaleta, Juan Ernesto Perez-Perez
Students with visual impairments face multiple barriers during their education, which can hinder their learning in STEM subjects. The design of the innovative tool Qarvis seeks to promote inclusion in chemistry teaching through the sense of touch and the organization of chemical elements as an accessible complement to the periodic table.
{"title":"Developing a tool for teaching chemistry to people with visual impairments","authors":"Cesar Horna-Saldaña, Xavi Canaleta, Juan Ernesto Perez-Perez","doi":"10.1038/s41570-025-00743-1","DOIUrl":"10.1038/s41570-025-00743-1","url":null,"abstract":"Students with visual impairments face multiple barriers during their education, which can hinder their learning in STEM subjects. The design of the innovative tool Qarvis seeks to promote inclusion in chemistry teaching through the sense of touch and the organization of chemical elements as an accessible complement to the periodic table.","PeriodicalId":18849,"journal":{"name":"Nature reviews. Chemistry","volume":"9 9","pages":"569-570"},"PeriodicalIF":51.7,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144608855","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}
Pub Date : 2025-07-07DOI: 10.1038/s41570-025-00736-0
Dek N. Woolfson, Stephanie Greed
Ahead of his 60th birthday, Dek N. Woolfson, Professor of Chemistry and Biochemistry at the University of Bristol and a recently elected Fellow of the Royal Society, spoke to us about his career in science.
在60岁生日前夕，布里斯托尔大学化学与生物化学教授、最近当选为英国皇家学会会员的戴克·n·伍尔夫森（Dek N. Woolfson）向我们讲述了他的科学生涯。
{"title":"A story of chance and collaboration","authors":"Dek N. Woolfson, Stephanie Greed","doi":"10.1038/s41570-025-00736-0","DOIUrl":"10.1038/s41570-025-00736-0","url":null,"abstract":"Ahead of his 60th birthday, Dek N. Woolfson, Professor of Chemistry and Biochemistry at the University of Bristol and a recently elected Fellow of the Royal Society, spoke to us about his career in science.","PeriodicalId":18849,"journal":{"name":"Nature reviews. Chemistry","volume":"9 7","pages":"430-431"},"PeriodicalIF":51.7,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144569029","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}
Pub Date : 2025-07-07DOI: 10.1038/s41570-025-00733-3
Jeannie Z. Y. Tan, Joao M. Uratani, Steve Griffiths, John M. Andresen, M. Mercedes Maroto-Valer
Carbon capture (CC) is a key solution for decarbonizing industries with ‘hard-to-abate’ emissions, such as the cement, steel and chemicals sectors. The chemistry behind CC technologies underpins much of their cost and performance and hence, is an important research topic. As such, this Review focuses on the underlaying chemistry and industrial deployment status of CC technologies that have progressed to the early stages of development and beyond. The discussion provides insights into the CC technologies, which based on absorption, adsorption, membrane separation, cryogenic gas separation and electroswing, poised to have the greatest impact on industrial decarbonization. Carbon capture has a critical role in reducing emissions in hard-to-abate sectors such as cement, steel and chemicals. This Review examines the underlying chemistry and industrial progress of key carbon capture technologies with the potential to enable sector-wide decarbonization.
{"title":"Chemistry advances driving industrial carbon capture technologies","authors":"Jeannie Z. Y. Tan, Joao M. Uratani, Steve Griffiths, John M. Andresen, M. Mercedes Maroto-Valer","doi":"10.1038/s41570-025-00733-3","DOIUrl":"10.1038/s41570-025-00733-3","url":null,"abstract":"Carbon capture (CC) is a key solution for decarbonizing industries with ‘hard-to-abate’ emissions, such as the cement, steel and chemicals sectors. The chemistry behind CC technologies underpins much of their cost and performance and hence, is an important research topic. As such, this Review focuses on the underlaying chemistry and industrial deployment status of CC technologies that have progressed to the early stages of development and beyond. The discussion provides insights into the CC technologies, which based on absorption, adsorption, membrane separation, cryogenic gas separation and electroswing, poised to have the greatest impact on industrial decarbonization. Carbon capture has a critical role in reducing emissions in hard-to-abate sectors such as cement, steel and chemicals. This Review examines the underlying chemistry and industrial progress of key carbon capture technologies with the potential to enable sector-wide decarbonization.","PeriodicalId":18849,"journal":{"name":"Nature reviews. Chemistry","volume":"9 10","pages":"656-671"},"PeriodicalIF":51.7,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144568793","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}
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