Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Jens Loesel"'
Autor:
James Edward John Mills, Robert E. Sharp, Joe Bradley, Jens Loesel, Marie-Claire Peakman, Christine Williams, David McLoughlin, Jeremy R. Everett, Hongyao Zhu, Andrew Simon Bell
Publikováno v:
Molecular Diversity
High-throughput screening (HTS) is an effective method for lead and probe discovery that is widely used in industry and academia to identify novel chemical matter and to initiate the drug discovery process. However, HTS can be time consuming and cost
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::798a29e297cfdead998ebd637c0930e5
http://hdl.handle.net/10044/1/56484
http://hdl.handle.net/10044/1/56484
Autor:
David Price, Enoch S. Huang, Yao Zhang, Larry Whiteley, Yvette M. Fobian, Julian Blagg, Jens Loesel, Michael E. Gibbs, Teresa Krieger-Burke, Travis T. Wager, Nigel Greene, Rajesh V. Devraj, Richard W. Gilles, Simon Bailey, Decrescenzo Gary A, Jason D. Hughes, Edmund L. Ellsworth
Publikováno v:
Bioorganic & Medicinal Chemistry Letters. 18:4872-4875
Relationships between physicochemical drug properties and toxicity were inferred from a data set consisting of animal in vivo toleration (IVT) studies on 245 preclinical Pfizer compounds; an increased likelihood of toxic events was found for less pol
Publikováno v:
Journal of Chemical Information and Computer Sciences. 44:1647-1653
Predicting the log of the partition coefficient P is a long-standing benchmark problem in Quantitative Structure-Activity Relationships (QSAR). In this paper we show that a relatively simple molecular representation (using 14 variables) can be combin
Autor:
Robert E. Sharp, Joe Bradley, James Edward John Mills, Christine Williams, Terence P. Wood, Mathias John Paul, Michelle Knight, David McLoughlin, Jeremy R. Everett, Jens Loesel, Andrew Simon Bell
Publikováno v:
Molecular diversity. 17(2)
The screening files of many large companies, including Pfizer, have grown considerably due to internal chemistry efforts, company mergers and acquisitions, external contracted synthesis, or compound purchase schemes. In order to screen the targets of
Publikováno v:
Journal of chemical information and modeling. 46(6)
This paper presents a theoretical model of how data fusion can be used to combine the results of multiple similarity searches of chemical databases. The model is based on frequency distributions of similarity values that are fused using a multiple in
Publikováno v:
Journal of chemical information and modeling. 46(6)
In a recent companion paper we have related the operation of simple data fusion rules used in virtual screening to a multiple integral formalism. In this paper we extend these ideas to the analysis of data fusion methods applied to real data. We exam
Publikováno v:
Journal of chemical information and computer sciences. 44(5)
This paper evaluates the effectiveness of various similarity coefficients for 2D similarity searching when multiple bioactive target structures are available. Similarity searches using several different activity classes within the MDL Drug Data Repor