Zobrazeno 1 - 10
of 101
pro vyhledávání: '"Connor W Coley"'
Publikováno v:
PLoS Computational Biology, Vol 18, Iss 2, p e1009853 (2022)
Biocatalysis is a promising approach to sustainably synthesize pharmaceuticals, complex natural products, and commodity chemicals at scale. However, the adoption of biocatalysis is limited by our ability to select enzymes that will catalyze their nat
Externí odkaz:
https://doaj.org/article/278f0ea29de644f7b95660c87b1663e0
Autor:
Priyanka Raghavan, Brittany C. Haas, Madeline E. Ruos, Jules Schleinitz, Abigail G. Doyle, Sarah E. Reisman, Matthew S. Sigman, Connor W. Coley
Publikováno v:
ACS Central Science, Vol 9, Iss 12, Pp 2196-2204 (2023)
Externí odkaz:
https://doaj.org/article/6c4d5d063a7845fda184e99049e21975
Autor:
Liam Hudson, Jeremy W. Mason, Matthias V. Westphal, Matthieu J. R. Richter, Jonathan R. Thielman, Bruce K. Hua, Christopher J. Gerry, Guoqin Xia, Heather L. Osswald, John M. Knapp, Zher Yin Tan, Praveen Kokkonda, Ben I. C. Tresco, Shuang Liu, Andrew G. Reidenbach, Katherine S. Lim, Jennifer Poirier, John Capece, Simone Bonazzi, Christian M. Gampe, Nichola J. Smith, James E. Bradner, Connor W. Coley, Paul A. Clemons, Bruno Melillo, C. Suk-Yee Hon, Johannes Ottl, Christoph E. Dumelin, Jonas V. Schaefer, Ann Marie E. Faust, Frédéric Berst, Stuart L. Schreiber, Frédéric J. Zécri, Karin Briner
Publikováno v:
Nature Communications, Vol 14, Iss 1, Pp 1-15 (2023)
Abstract Diversity-oriented synthesis (DOS) is a powerful strategy to prepare molecules with underrepresented features in commercial screening collections, resulting in the elucidation of novel biological mechanisms. In parallel to the development of
Externí odkaz:
https://doaj.org/article/36c9d05209eb47b1b03cc9fce00df87d
Autor:
Yinjie Jiang, Yemin Yu, Ming Kong, Yu Mei, Luotian Yuan, Zhengxing Huang, Kun Kuang, Zhihua Wang, Huaxiu Yao, James Zou, Connor W. Coley, Ying Wei
Publikováno v:
Engineering, Vol 25, Iss , Pp 32-50 (2023)
In recent years, there has been a dramatic rise in interest in retrosynthesis prediction with artificial intelligence (AI) techniques. Unlike conventional retrosynthesis prediction performed by chemists and by rule-based expert systems, AI-driven ret
Externí odkaz:
https://doaj.org/article/7b1ecaad58d04761aa0f03e1dc880d8e
Publikováno v:
Scientific Data, Vol 10, Iss 1, Pp 1-14 (2023)
Abstract Bio-orthogonal click chemistry based on [3 + 2] dipolar cycloadditions has had a profound impact on the field of biochemistry and significant effort has been devoted to identify promising new candidate reactions for this purpose. To gauge wh
Externí odkaz:
https://doaj.org/article/bfe2bfab3d5d4fd59bceb57da8f2b11f
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-14 (2022)
The identification of synthetic routes combining enzymatic and non-enzymatic reactions has been challenging and requiring expert knowledge. Here, the authors describe a computational retrosynthetic approach relying on neural network models for planni
Externí odkaz:
https://doaj.org/article/45f3010719a14aa8a2f117ce90876224
Autor:
Shuangjia Zheng, Tao Zeng, Chengtao Li, Binghong Chen, Connor W. Coley, Yuedong Yang, Ruibo Wu
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-9 (2022)
The complete biosynthetic pathway from most natural products (NPs) are unknown. Here, the authors report BioNavi-NP, a computational toolkit for bio-retrosynthetic pathway elucidation or reconstruction for both NPs and NP-like compounds.
Externí odkaz:
https://doaj.org/article/827dd85e0c6944e990ba1c7ab32d1d53
Publikováno v:
Journal of Cheminformatics, Vol 14, Iss 1, Pp 1-13 (2022)
Abstract Retrosynthesis is at the core of organic chemistry. Recently, the rapid growth of artificial intelligence (AI) has spurred a variety of novel machine learning approaches for data-driven synthesis planning. These methods learn complex pattern
Externí odkaz:
https://doaj.org/article/80f52e3998dd4476b552b4e988f5918e
Autor:
Liam Hudson, Jeremy W. Mason, Matthias V. Westphal, Matthieu J. R. Richter, Jonathan R. Thielman, Bruce K. Hua, Christopher J. Gerry, Guoqin Xia, Heather L. Osswald, John M. Knapp, Zher Yin Tan, Praveen Kokkonda, Ben I. C. Tresco, Shuang Liu, Andrew G. Reidenbach, Katherine S. Lim, Jennifer Poirier, John Capece, Simone Bonazzi, Christian M. Gampe, Nichola J. Smith, James E. Bradner, Connor W. Coley, Paul A. Clemons, Bruno Melillo, C. Suk-Yee Hon, Johannes Ottl, Christoph E. Dumelin, Jonas V. Schaefer, Ann Marie E. Faust, Frédéric Berst, Stuart L. Schreiber, Frédéric J. Zécri, Karin Briner
Publikováno v:
Nature Communications, Vol 14, Iss 1, Pp 1-1 (2023)
Externí odkaz:
https://doaj.org/article/d2f9e92baa034e31a3064fe3179e5c22
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-4 (2022)
Achieving autonomous multi-step synthesis of novel molecular structures in chemical discovery processes is a goal shared by many researchers. In this Comment, we discuss key considerations of what an ideal platform may look like and the apparent stat
Externí odkaz:
https://doaj.org/article/56df6a2f0b194967bb44deffd3e5f7bd