Zobrazeno 1 - 10
of 24
pro vyhledávání: '"Simon K. Kearsley"'
Web Enabling Technology for the Design, Enumeration, Optimization and Tracking of Compound Libraries
Autor:
Subhas J. Chakravorty, John F. Conway, Bryan Kraker, Bradley P. Feuston, Joseph Forbes, Ralph T. Mosley, J. C. Culberson, Robert P. Sheridan, Georgia B. McGaughey, Craig W. Lindsley, Simon K. Kearsley, Patricia A. Lennon, Mario Valenciano
Publikováno v:
Current Topics in Medicinal Chemistry. 5:773-783
Motivated by the need to augment Merck's in-house small molecule collection, web-based tools for designing, enumerating, optimizing and tracking compound libraries have been developed. The path leading to the current version of this Virtual Library T
Autor:
J. Christopher Culberson, Robert P. Sheridan, Simon K. Kearsley, Bradley P. Feuston, John F. Conway, Subhas J. Chakravorty, Bryan Kraker, Joseph Forbes, Ralph T. Mosley
Publikováno v:
Journal of Chemical Information and Modeling. 45:1439-1446
Reagent Selector is an intranet-based tool that aids in the selection of reagents for use in combinatorial library construction. The user selects an appropriate reagent group as a query, for example, primary amines, and further refines it on the basi
Autor:
Bradley P. Feuston, and Robert B. Nachbar, Michael D. Miller, Simon K. Kearsley, J. Christopher Culberson
Publikováno v:
Journal of Chemical Information and Computer Sciences. 41:754-763
A knowledge-based approach for generating conformations of molecules has been developed. The method described here provides a good sampling of the molecule's conformational space by restricting the generated conformations to those consistent with the
Autor:
Robert B. Nachbar, Suresh B. Singh, Eugene M. Fluder, Robert P. Sheridan, Richard D. Hull, Simon K. Kearsley
Publikováno v:
Journal of Medicinal Chemistry. 44:1177-1184
A novel method for computing chemical similarity from chemical substructure descriptors is described. This new method, called LaSSI, uses the singular value decomposition (SVD) of a chemical descriptor-molecule matrix to create a low-dimensional repr
Autor:
Robert B. Nachbar, Eugene M. Fluder, Suresh B. Singh, Simon K. Kearsley, Robert P. Sheridan, Richard D. Hull
Publikováno v:
Journal of Medicinal Chemistry. 44:1185-1191
Similarity searches based on chemical descriptors have proven extremely useful in aiding large-scale drug screening. Here we present results of similarity searching using Latent Semantic Structure Indexing (LaSSI). LaSSI uses a singular value decompo
Publikováno v:
Journal of Molecular Graphics and Modelling. 18:320-334
In combinatorial synthesis, molecules are assembled by linking chemically similar fragments. Because the number of available chemical fragments often greatly exceeds the number that can be used in one synthetic experiment, one needs a rational method
Publikováno v:
Journal of Medicinal Chemistry. 42:1505-1514
A new method SQ has been developed to provide fast, automatic, and objective pairwise three-dimensional molecular alignments. SQ uses an atom-based clique-matching step followed by an alignment scoring function that has been parametrized to recognize
Autor:
Ralph T. Mosley, Simon K. Kearsley, Susan J Sallamack, Robert P. Sheridan, Joseph D. Andose, Eugene M. Fluder
Publikováno v:
Journal of Chemical Information and Computer Sciences. 36:118-127
Similarity searches using topological descriptors have proved extremely useful in aiding large-scale screening. We describe alternative forms of the atom pair (Carhart et al. J. Chem. Inf. Comput. Sci. 1985, 25, 64−73.) and topological torsion (Nil
Publikováno v:
Journal of Chemical Information and Computer Sciences. 36:128-136
Similarity searches using topological descriptors have proved extremely useful in aiding large-scale screening. In this paper we describe the geometric atom pair, the 3D analog of the topological atom pair descriptor (Carhart et al. J. Chem. Inf. Com
Autor:
Gino Salituro, Seok H. Lee, Michael A. Goetz, John G. Ondeyka, Simon K. Kearsley, Athanasios Tsipouras, Sheo B. Singh, Claude Dufresne, Nancy N. Tsou
Publikováno v:
Analytica Chimica Acta. 316:161-171
Structure elucidation for natural product compounds is assisted by making similarity comparisons between the uncharacterized experimental 13C NMR spectrum with relevant databases of estimated spectra. Databases of estimated spectra are deduced from a