Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Shiqiu Yin"'
Publikováno v:
ACS Omega, Vol 8, Iss 20, Pp 18312-18322 (2023)
Externí odkaz:
https://doaj.org/article/c9e13d2f757441d587d207b50363d7be
Publikováno v:
Journal of Chemical Information and Modeling. 63:1894-1905
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a2b623425314b6b234185d069e020477
https://doi.org/10.1021/acs.jcim.2c01302
https://doi.org/10.1021/acs.jcim.2c01302
Publikováno v:
Journal of Chemical Information and Modeling. 61:1-6
Molecular scaffolds are widely used in drug design. Many methods and tools have been developed to utilize the information in scaffolds. Scaffold diversification is frequently used by medicinal chemists in tasks such as lead compound optimization, but
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ca374976f2b44ded25bd80619b7dfeec
https://doi.org/10.1021/acs.jcim.0c00867
https://doi.org/10.1021/acs.jcim.0c00867
Autor:
Kang Ding, Shiqiu Yin, Zhongwei Li, Shiju Jiang, Yang Yang, Wenbiao Zhou, Yingsheng Zhang, Bo Huang
Publikováno v:
Journal of chemical information and modeling. 62(7)
We report for the first time the use of experimental electron density (ED) in the Protein Data Bank for modeling non-covalent interactions (NCIs) for protein–ligand complexes. Our methodology is based on the reduced electron density gradient (RDG)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3554c267803f792e4784c63a16e14ce4
https://pubmed.ncbi.nlm.nih.gov/35347980
https://pubmed.ncbi.nlm.nih.gov/35347980
