Zobrazeno 1 - 10
of 11
pro vyhledávání: '"David A. Thorner"'
Autor:
Gregory L. Durst, Richard A. Lewis, Loncharich Richard James, Robert E. Stratford, James H. Wikel, Sean Ekins, David A. Thorner
Publikováno v:
Journal of Chemical Information and Computer Sciences. 41:1578-1586
Multiple three-dimensional quantitative structure-activity relationship (3D-QSAR) approaches were applied to predicting passive Caco-2 permeability for a series of 28 inhibitors of rhinovirus replication. Catalyst, genetic function approximation (GFA
Publikováno v:
Journal of Computer-Aided Molecular Design. 11:163-174
This paper reports a method for the identification of those molecules in a database of rigid 3D structures with molecular electrostatic potential (MEP) grids that are most similar to that of a user-defined target molecule. The most important features
Publikováno v:
Journal of Chemical Information and Computer Sciences. 36:900-908
Similarity measures based on the molecular electrostatic potential (MEP) have been used to quantify the degree of resemblance between pairs of rigid three-dimensional (3-D) molecules. This paper di...
Autor:
Marian L. Langford, Nigel J. Clarke, Anthony M. Franklin, John F. J. Todd, David A. Thorner, Andrew D. Penman
Publikováno v:
Rapid Communications in Mass Spectrometry. 9:723-730
This paper describes the use of dynamically programmed scanning in the automation of the acquisition and processing of data using a quadrupole ion trap mass spectrometer. The programs written to carry out the fixedion tandem mass spectrometry experim
Autor:
Catherine A. Pepperrell, Peter Willett, Helen M. Grindley, Andrew R. Poirrette, Frank H. Allen, Peter A. Bath, David J. Wild, David A. Thorner, Peter J. Artymiuk, Robin Taylor, David W. Rice
Publikováno v:
ChemInform. 24
Autor:
Robert E. Stratford, James H. Wikel, Richard A. Lewis, Gregory L. Durst, Loncharich Richard James, Sean Ekins, David A. Thorner
Publikováno v:
ChemInform. 33
Multiple three-dimensional quantitative structure−activity relationship (3D-QSAR) approaches were applied to predicting passive Caco-2 permeability for a series of 28 inhibitors of rhinovirus replication. Catalyst, genetic function approximation (G
Publikováno v:
Journal of chemical information and modeling. 47(3)
The programs Phase and Catalyst HypoGen are compared for their performance in determining three-dimensional quantitative structure−activity relationships. Eight sets of compounds with measured activity were collected from the public literature and
Comparison of conformational analysis techniques to generate pharmacophore hypotheses using catalyst
Publikováno v:
Journal of chemical information and modeling. 45(2)
Generation of reliable pharmacophore models is a key strategy in drug design. The quality of a pharmacophore model is known to depend on several factors, with the quality of the conformer sets used perhaps being one of the most important. The goal of
Autor:
John Richard Morphy, Michael J. Bodkin, Suzanne C. Brewerton, David A. Evans, George Papadatos, David A. Thorner, Nikolas Fechner
Publikováno v:
Bioinformatics. 29:523-524
Motivation: The ChEMBLSpace graphical explorer enables the identification of compounds from the ChEMBL database, which exhibit a desirable polypharmacology profile. This profile can be predefined or created iteratively, and the tool can be extended t
Publikováno v:
3D QSAR in Drug Design ISBN: 9780792347903
Database searching plays an increasingly important role in drug-discovery programs [1]. Facilities for substructure searching, the identification of all of those molecules in a database that contain a user-defined query substructure, have been availa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9d04cad319df783853474e39831fa9ca
https://doi.org/10.1007/0-306-46857-3_16
https://doi.org/10.1007/0-306-46857-3_16