数字农科院2.0

BEGAN: Boltzmann-Reweighted Data Augmentation for Enhanced GAN-Based Molecule Design in Insect Pheromone Receptors

文献类型： 外文期刊

作者： Dai, Jialei;Zhang, Yutong;Shi, Chen;Liu, Yang;Xiu, Peng;Wang, Yong

作者机构：

关键词： 无

期刊名称： JOURNAL OF PHYSICAL CHEMISTRY B

ISSN： 1520-6106

年卷期： 2025 年

页码：

收录情况： SCIE（2024版） ; ; EI（2024版）

摘要： Identifying small molecules that bind strongly to target proteins in rational molecular design is crucial. Machine learning techniques, such as generative adversarial networks (GAN), are now essential tools for generating such molecules. In this study, we present an enhanced method for molecule generation using objective-reinforced GANs. Specifically, we introduce BEGAN (Boltzmann-enhanced GAN), a novel approach that adjusts molecule occurrence frequencies during training based on the Boltzmann distribution exp(-Delta U/tau), where Delta U represents the estimated binding free energy derived from docking algorithms and tau is a temperature-related scaling hyperparameter. This Boltzmann reweighting process shifts the generation process toward molecules with higher binding affinities, allowing the GAN to explore molecular spaces with superior binding properties. The reweighting process can also be refined through multiple iterations without altering the overall distribution shape. To validate our approach, we apply it to the design of sex pheromone analogs targeting Spodoptera frugiperda pheromone receptor SfruOR16, illustrating that the Boltzmann reweighting significantly increases the likelihood of generating promising sex pheromone analogs with improved binding affinities to SfruOR16, further supported by atomistic molecular dynamics simulations. Furthermore, we conduct a comprehensive investigation into parameter dependencies and propose a reasonable range for the hyperparameter tau. Our method offers a promising approach for optimizing molecular generation for enhanced protein binding, potentially increasing the efficiency of molecular discovery pipelines.

分类号：

  • 相关文献

[1]2017年上半年马铃薯市场形势分析和下半年走势预测. 周向阳,韩书庆,张晶,吴建寨. 2017

[2]气象学家林而达先生学术思想与贡献. 许吟隆,韩雪,李迎春,马欣,郭李萍,李玉娥. 2025

[3]“草地螟监测防控”专栏导读. 江幸福. 2025

[4]Efficient Removal of Cadmium (Cd2+) from Aqueous Solutions by Chitosan@fig Branch Biochar: Adsorption Performance and Enhanced Complexation. Xiao, Fan,Su, Dongming,Ren, Yanfang,Zhou, Jieyu,Xu, Haojie,Li, Zhaojun,He, Junyu. 2025

[5]Contrasting drought sensitivity of Eurasian and North American grasslands. Yu, Qiang,Xu, Chong,Wu, Honghui,Ke, Yuguang,Zuo, Xiaoan,Luo, Wentao,Ren, Haiyan,Gu, Qian,Wang, Hongqiang,Ma, Wang,Knapp, Alan K.,Collins, Scott L.,Rudgers, Jennifer A.,Luo, Yiqi,Hautier, Yann,Wang, Chengjie,Wang, Zhengwen,Jiang, Yong,Han, Guodong,Gao, Yingzhi,He, Nianpeng,Zhu, Juntao,Dong, Shikui,Xin, Xiaoping,Yu, Guirui,Smith, Melinda D.,Li, Linghao,Han, Xingguo. 2025

[6]Identification of candidate genes associated with resistance to aflatoxin production in peanut through genetic mapping and transcriptome analysis. Huai, Dongxin,Huang, Li,Xue, Xiaomeng,Yu, Bolun,Ding, Yingbin,Jin, Gaorui,Liu, Hao,Pandey, Manish K.,Sudini, Hari Kishan,Luo, Huaiyong,Zhou, Xiaojing,Liu, Nian,Chen, Weigang,Yan, Liying,Chen, Yuning,Wang, Xin,Wang, Qianqian,Kang, Yanping,Wang, Zhihui,Chen, Xiaoping,Jiang, Huifang,Lei, Yong,Liao, Boshou. 2025

[7]Observed different impacts of potential tree restoration on local surface and air temperature. Yitao Li,Zhao Liang Li,Hua Wu,Xiangyang Liu,Xu Lian,Menglin Si,Jing Li,Chenghu Zhou,Ronglin Tang,Sibo Duan,Wei Zhao,Pei Leng,Xiaoning Song,Qian Shi,Enyu Zhao,Caixia Gao. 2025

[8]Creation of purple leaf peanut germplasm through metabolic engineering of the betalain biosynthesis pathway. Dongxin Huai,Jie Wu,Xiaomeng Xue,Hao Liu,Nian Liu,Li Huang,Liying Yan,Yuning Chen,Xin Wang,Qianqian Wang,Yanping Kang,Zhihui Wang,Yanbin Hong,Huifang Jiang,Boshou Liao,Yong Lei. 2025

[9]Efficient in situ epitope tagging of rice genes by nuclease-mediated prime editing. Li, Xueqi,Zhang, Sujie,Wang, Chenyang,Ren, Bin,Yan, Fang,Li, Shaofang,Spetz, Carl,Huang, Jinguang,Zhou, Xueping,Zhou, Huanbin. 2025

[10]Divergent Electrosynthesis of Diketopiperazines and Amides. An-Li Long,Qiuhong Liang,Jianjing Yang,Ziping Cao,Kelu Yan,Dan Wang,Jiangwei Wen. 2025

[11]Lingering effects of precipitation on plant productivity. Lei He,,,,Jian Wang,,,,Zhao-Liang Li. 2025

[12]Lagged precipitation effects on plant productivity across terrestrial biomes. Lei He,,,,Jian Wang,,,,Drew M. P. Peltier,,,,François Ritter,,,,Philippe Ciais,,,,Josep Peñuelas,,,,Jingfeng Xiao,,,,Thomas W. Crowther,,,,Xing Li,,,,Jian-Sheng Ye,,,,Takehiro Sasaki,,,,Chenghu Zhou,,,,Zhao-Liang Li. 2025

[13]Global non-uniformity in biophysical surface temperature responses to cropland expansion over non-forest vegetation. Menglin Si,Zhao-Liang Li,Xiangyang Liu,Yitao Li,Pei Leng,Bo Hui Tang,Ronglin Tang,Si-Bo Duan,Meng Liu,Chenghu Zhou. 2025

[14]Soil macropore structure plays divergent roles in fresh and decomposed particulate organic matter. Tianyu Ding,Zichun Guo,Zizhou Yu,Jiaqi Li,Jianli Liu,Xinhua Peng. 2025

[15]TSA4, Encoding an RsgA GTPase, is Required for Temperature Dependent Chloroplast Development in Rice. XUE Kexin, GUO Liang , MIN Lizhang, CHEN Zuwu, LIU Wenqiang, LI Xiaoxiang, DONG Zheng,, HE Pan, ZHANG Haiwen, PAN Xiaowu. 2025

[16]Optimal lime materials for mitigating global warming potential with and without straw application in acidic upland soil. Shen, Zhe,Liu, Kailou,Li, Jiwen,Daba, Nano Alemu,Alam, Md Ashraful,Tadesse, Kiya Adare,Han, Tianfu,Zhang, Huimin. 2025

[17]Amplified local cooling effect of forestation in warming Europe. Yitao Li,Jun Ge,Hua Wu,Ronglin Tang,Yuanliang Cheng,Xiangyang Liu,Yi Wang,Wei Zhao,Caixia Gao,Si Bo Duan,Qian Shi,Pei Leng,Enyu Zhao,Guangjian Yan,Xiaoning Song,Chenghu Zhou,Zhao Liang Li. 2025

[18]Efficient One-Step Synthesis of Lactide with High Yield and Selectivity Using Brønsted Acid Catalysis Wenqi Qiu,. Wenqi Qiu,,Yukang Liu,,Yufei Zhang,, Xiaotao Wang,,Yuman Guo,,Hui Liu,,Canbin Ouyang,, Zongxia Guo,, and Yingjie Zhao. 2025

[19]Comprehensive insights into the impact of straw types, temperature and atmosphere on pyrochar properties and its enhancement potential for anaerobic digestion. Shen, Ruixia,Liu, Jie,Yao, Zonglu,Feng, Jing,Yu, Jiadong,Luo, Juan,Zhao, Lixin. 2025

[20]Drought intensity and duration interact to magnify losses in primary productivity. Timothy Ohlert, Melinda D. Smith, Scott L. Collins, Alan K. Knapp, Jeffrey S. Dukes, Osvaldo Sala, Kate D. Wilkins, Seth M. Munson, Maggie I. Anderson, Meghan L. Avolio, Anping Chen, Meghan T. Hayden, Martin C. Holdrege, Ingrid J. Slette, Peter Wilfahrt, Claus Beier, Lauchlan H. Fraser, Anke Jentsch, Michael E. Loik, Yiqi Luo, Fernando T. Maestre, Richard P. Phillips, Sally A. Power, Laura Yahdjian, Qiang Yu, Angel Chen, Andrew J. Felton, Laureano A. Gherardi, Nicholas J. Lyon, Hamed Abdoli, Mehdi Abedi, Juan Alberti, Antonio I. Arroyo, Heidi Asbjornsen, Harald Auge, Seton Bachle, Michael Bahn, David C. Bartholomew, Amgaa Batbaatar, Taryn L. Bauerle, Karen H. Beard, Kai Behn, Ilka Beil, Lucio Biancari, Irmgard Blindow, Viviana Florencia Bondaruk, Elizabeth T. Borer, Edward W. Bork, Carlos Martin Bruschetti, Kerry M. Byrne, James F. Cahill Jr., Dianela A. Calvo, Michele Carbognani, Cameron N. Carlyle, Karen Castillioni, Miguel Castillo-Garcia, Manjunatha H. Chandregowda, Scott X. Chang, Jeff Chieppa, Amber C. Churchill, Marcus Vinicius Cianciaruso, Amanda L Cordeiro, Sara A. O. Cousins, Daniela F. Cusack, Sven Dahlke, Pedro Daleo, Lee H. Dietterich, Maren Dubbert, Nico Eisenhauer, T'ai G. W. Forte, Flavia A. Funk, Darcy Galiano, Aaron C. Greenville, Liebao Han, Siri Vatsø Haugum, Yann Hautier, Andy Hector, Hugh A. L. Henry, Daniela Hoss, Forest Isbell, Samuel E. Jordan, Yuguang Ke, Eugene F. Kelly, Sally E. Koerner, Juergen Kreyling, György Kröel-Dulay, Alicia I. Kröpfl, Angelika Kübert, Andrew Kulmatiski, Eric G. Lamb, Klaus Steenberg Larsen, Steven Lee, Smriti Pehim Limbu, Anja Linstädter, Shirong Liu, Grisel Longo, Alejandro Loydi, Junwei Luan, F. Curtis Lubbe, Andrey V. Malyshev, Cameron D. McIntire, Daniel B. Metcalfe, Malesela Vincent Mokoka, Akira S. Mori, Edwin Mudongo, Gregory S. Newman, Uffe N. Nielsen, Raúl Ochoa-Hueso, Rory C. O'Connor, Romà Ogaya, Gastón R. Oñatibia, Ildikó Orbán, Brooke B. Osborne, Rafael Otfinowski, Meelis Pärtel, Jesús Pascual, Josep Peñuelas, Pablo L. Peri, David S. Pescador, Guadalupe Peter, Alessandro Petraglia, Catherine Picon-Cochard, Valério D. Pillar, Juan M. Piñeiro-Guerra, Laura Weber Ploughe, Robert M. Plowes, Cristy Portales- Reyes, Suzanne M. Prober, Yolanda Pueyo, Golsa Rahmati, Sasha C. Reed, Dana Aylén Rodríguez, William E. Rogers, Christiane Roscher, David W. Rowley, Ana M. Sánchez, Bráulio A. Santos, Michael P. Schellenberg, Michael Scherer- Lorenzen, Eric W. Seabloom, Ruonan Shen, Baoku Shi, Lara Souza, Andreas Stampfli, Rachel J. Standish, Marcelo Sternberg, Wei Sun, Marie Sünnemann, Michelle Tedder, Tyson J. Terry, Pål Thorvaldsen, Katja Tielbörger, Maud Tissink, Matthew A. Vadeboncoeur, Alejandro Valdecantos, Liesbeth van den Brink, Vigdis Vandvik, Liv Guri Velle, Svenja Wanke, Glenda M. Wardle, Cunzheng Wei, Christiane Werner, Georg Wiehl, Jennifer L. Williams, Amelia A. Wolf, Honghui Wu, Chong Xu, Xuechen Yang, Yadong Yang, Jenifer L. Yost, Alyssa L. Young, Ping Yue, Juan M. Zeberio, Michaela Zeiter, Haiyang Zhang, Juntao Zhu, Xiaoan Zuo. 2025

作者其他论文 更多>>