Zobrazeno 1 - 10
of 104
pro vyhledávání: '"David J, Livingstone"'
Autor:
Maxim V. Fedorov, Yuriy A. Abramov, E.L. Ratkova, Igor I. Baskin, Igor V. Tetko, Michael Withnall, David J. Livingstone
Predictive methods for physical–chemical properties are commonly used during the early stage of drug discovery, notably when identifying promising lead structures for development. This article begins with a historical overview of these methods, and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::20050fdcbada3a754c0daec4b3f1c76a
https://doi.org/10.1016/b978-0-12-409547-2.12341-8
https://doi.org/10.1016/b978-0-12-409547-2.12341-8
Autor:
Timothy Clark, Christian Kramer, Bernd Beck, David J. Livingstone, David W. Salt, David C. Whitley, Christofer S. Tautermann
Publikováno v:
Journal of Chemical Information and Modeling. 49:28-34
Multiple linear regression is a major tool in computational chemistry. Although it has been used for more than 30 years, it has only recently been noted within the cheminformatics community that the standard F-values used to assess the significance o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::90d5faaee3283ef8b4f575a39606dc15
https://doi.org/10.1021/ci800318q
https://doi.org/10.1021/ci800318q
Publikováno v:
Drug Bioavailability: Estimation of Solubility, Permeability, Absorption and Bioavailability, Volume 40, Second Edition
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::de89afcddd6d069c77850bfea71b9c74
https://doi.org/10.1002/9783527623860.ch16
https://doi.org/10.1002/9783527623860.ch16
Publikováno v:
QSAR & Combinatorial Science. 27:1346-1361
The major problem in building QSAR/QSPR models for mixtures lies in their characterization. It has been shown that it is possible to construct QSPR models for the density of binary liquid mixtures using simple mole fraction weighted physicochemical d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1c7eb385b4de110d08c7e5c845078c70
https://doi.org/10.1002/qsar.200860022
https://doi.org/10.1002/qsar.200860022
Publikováno v:
SAR and QSAR in Environmental Research. 19:191-212
Using a training set of 191 drug-like compounds extracted from the AQUASOL database a quantitative structure-property relationship (QSPR) study was conducted employing a set of simple structural and physicochemical properties to predict aqueous solub
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::caa16f7c25d68fd6b07e89c857f6aea6
https://doi.org/10.1080/10629360802083855
https://doi.org/10.1080/10629360802083855
Publikováno v:
SAR and QSAR in Environmental Research. 19:285-302
A novel way of describing molecules in terms of their surfaces and local properties at the surfaces is described. The use of these surfaces and properties to explain chemical reactivity and model simple molecular properties has already been demonstra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cd73bfb2a64e07d246fe5cc96939f23d
https://doi.org/10.1080/10629360802085041
https://doi.org/10.1080/10629360802085041
Publikováno v:
Journal of Chemical Information and Modeling. 47:143-149
Variable selection methods are routinely applied in regression modeling to identify a small number of descriptors which "best" explain the variation in the response variable. Most statistical packages that perform regression have some form of steppin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::87a911775c55ca15fda606609ace3195
https://doi.org/10.1021/ci060113n
https://doi.org/10.1021/ci060113n
Autor:
David J. Livingstone, Johann Gasteiger, Vladimir A. Palyulin, Peter Ertl, Igor V. Tetko, Roberto Todeschini, Alexander S. Makarenko, Andrea Mauri, Nikolai S. Zefirov, Vsevolod Yu. Tanchuk, Volodymyr V. Prokopenko, Eugene V. Radchenko
Publikováno v:
Journal of Computer-Aided Molecular Design. 19:453-463
Internet technology offers an excellent opportunity for the development of tools by the cooperative effort of various groups and institutions. We have developed a multi-platform software system, Virtual Computational Chemistry Laboratory, http://www.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::01fc0684e4e0a78d9566aa78dab3fb51
https://doi.org/10.1007/s10822-005-8694-y
https://doi.org/10.1007/s10822-005-8694-y
Autor:
David J. Livingstone
Publikováno v:
Frontiers in Medicinal Chemistry - Online. 2:545-570
Methods for the prediction of octanol/water partition coefficient, aqueous solubility and acid/base dissociation constants are described and discussed. The advantages and limitations of the different approaches are described and an indication of prob
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::af79e79336d4b8f5522043868601cd56
https://doi.org/10.2174/1567204052930916
https://doi.org/10.2174/1567204052930916
Publikováno v:
QSAR & Combinatorial Science. 22:510-518
3D QSAR data analysis typically deals with large numbers of descriptors and various methods have been used to cope with this multivariate problem. One popular method, CoMFA, makes use of Partial Least Squares (PLS) regression. Alternative methods of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d448334a434f90a2bdf22060cc90cf7f
https://doi.org/10.1002/qsar.200310003
https://doi.org/10.1002/qsar.200310003