Zobrazeno 1 - 10
of 15
pro vyhledávání: '"Andrew Smellie"'
Autor:
Ping Ye, Jifeng Liu, Daniel Yohannes, Mark A. Ashwell, Andrew Smellie, Shi-Chung Ng, Chris Wilson, Craig M. Thompsons, Ying Si
Publikováno v:
SLAS Discovery. 11:21-28
High-content screening has emerged as a new and powerful technique for identifying small-molecule modulators of mammalian cell biology. The authors describe the development and execution of a high-content screen to identify small molecules that induc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::83f5d0dfbb4a80aa4fe3d19d76f8d926
https://doi.org/10.1177/1087057105280726
https://doi.org/10.1177/1087057105280726
Publikováno v:
Journal of Computational Chemistry. 24:10-20
As high throughput techniques in chemical synthesis and screening improve, more demands are placed on computer assisted design and virtual screening. Many of these computational methods require one or more three-dimensional conformations for molecule
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::10eb5e3af9f3517851e4a0bf890ee5f5
https://doi.org/10.1002/jcc.10175
https://doi.org/10.1002/jcc.10175
Publikováno v:
Journal of Chemical Information and Computer Sciences. 36:563-571
A new algorithm for identifying three-dimensional configurations of chemical features common to a set of molecules is described. The algorithm scores each configuration based both on the degree to which it is common to the input set and its estimated
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::53bf9a63a29f48853d7353e99b79ec99
https://doi.org/10.1021/ci950273r
https://doi.org/10.1021/ci950273r
Publikováno v:
Journal of Chemical Information and Computer Sciences. 35:295-304
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ad4ed97e8aad68c6559fa3179ab4e528
https://doi.org/10.1021/ci00024a019
https://doi.org/10.1021/ci00024a019
Publikováno v:
Journal of Chemical Information and Computer Sciences. 35:285-294
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c8483775c13f28648b374e04260ea746
https://doi.org/10.1021/ci00024a018
https://doi.org/10.1021/ci00024a018
Publikováno v:
Journal of Computational Chemistry. 13:1262-1274
Linearized embedding is a variant on the usual distance geometry methods for finding atomic Cartesian coordinates given constraints on interatomic distances. Instead of dealing primarily with the matrix of interatomic distances, linearized embedding
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b7bdbdc59d85f9b5ca7d26a19ffeecb7
https://doi.org/10.1002/jcc.540131010
https://doi.org/10.1002/jcc.540131010
Autor:
Andrew Smellie
Publikováno v:
Journal of chemical information and modeling. 49(2)
Molecules are often represented as bit string fingerprints in databases. These bit strings are used for similarity searching using the Tanimoto coefficient and rapid indexing. A new data structure is introduced, the compressed bit binary tree, that r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5777a2dc6cb0d6a353b21aad3ac65302
https://pubmed.ncbi.nlm.nih.gov/19434827
https://pubmed.ncbi.nlm.nih.gov/19434827
Autor:
Andrew Smellie
Publikováno v:
ChemInform. 38
There have been many tools and methods developed to investigate structure-activity (SAR) and structure-property (SPR) relationships. Many of these tools are fully or almost fully automated and attempt to predict various properties of molecules. Even
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::119639dc761ca25a5b6249e72e3a69be
https://doi.org/10.1002/chin.200734210
https://doi.org/10.1002/chin.200734210
Publikováno v:
Journal of chemical information and modeling. 46(1)
High content screening is a method for identifying small molecule modulators of mammalian cell biology. The nature of the experiment generates an enormous amount of data in the form of photographic images of cells after treatment with compounds of in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e59fd103998a7b2e02d217784c519cec
https://pubmed.ncbi.nlm.nih.gov/16426056
https://pubmed.ncbi.nlm.nih.gov/16426056
Publikováno v:
Proteins. 59(3)
At the stage of optimization of a chemical series the compounds are normally assayed for binding or inhibition on the target protein as well as on several proteins from a selectivity panel. These proteins are normally identified on the basis of seque
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ab81f11ce2e3c75247e7f71fc40b7b8
https://pubmed.ncbi.nlm.nih.gov/15770646
https://pubmed.ncbi.nlm.nih.gov/15770646