Discovery of a Series of Indole-2 Carboxamides as Selective Secreted Phospholipase A2 Type X (sPLA2-X) Inhibitors

Autor: Tomas Akerud, Hannah de la Motte, Eva Hurt-Camejo, Tim D. J. Perkins, Åsa Månsson, Frank Jansen, Hans-Georg Beisel, Mikael Dahlström, Gabrielle Saarinen, Fabrizio Giordanetto, Robert G. Roth, Marie Ahlqvist, Fredrik Klingegård, Birgitta Rosengren, Laurent Knerr, Kenth Hallberg, Ingemar Starke, Jenny Sandmark, Daniel Pettersen, Nidhal Selmi, Margareta Herslöf, Johan Brengdahl, Tommy Olsson, Mattias Rohman, Peter Nordberg, Johan Broddefalk

Publikováno v: ACS Medicinal Chemistry Letters. 9:594-599

[Image: see text] In order to assess the potential of sPLA(2)-X as a therapeutic target for atherosclerosis, novel sPLA(2) inhibitors with improved type X selectivity are required. To achieve the objective of identifying such compounds, we embarked o

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3062a7d8619a16b010f0164ff18f98cf
https://doi.org/10.1021/acsmedchemlett.7b00505

Development of a pharmacophore model for histamine H3 receptor antagonists, using the newly developed molecular modeling program SLATE

Autor: Kerstin Wieland, Tim D. J. Perkins, Henk Timmerman, Wiro M. P. B. Menge, R. Leurs, Marcel Hoffmann, James Edward John Mills, G. Romeo, P.H.J. Nederkoorn, Philip M. Dean, I.J.P. (Iwan) de Esch

Publikováno v: De Esch, I J, Mills, J E, Perkins, T D, Romeo, G, Hoffmann, M, Wieland, K, Leurs, R, Menge, W M P B, Nederkoorn, P H J, Dean, P M & Timmerman, H 2001, ' Development of a pharmacophore model for histamine H3 receptor antagonists, using the newly developed molecular modeling program SLATE ', Journal of Medicinal Chemistry, vol. 44, no. 11, pp. 1666-74 . https://doi.org/10.1021/jm001109k
Journal of Medicinal Chemistry, 44(11), 1666-74. American Chemical Society

New molecular modeling tools were developed to construct a qualitative pharmacophore model for histamine H3 receptor antagonists. The program SLATE superposes ligands assuming optimum hydrogen bond geometry. One or two ligands are allowed to flex in

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dc85f4594d7857292d6debbbcd64f1ec
https://hdl.handle.net/1871/27638

Molecular surface-volume and property matching to superpose flexible dissimilar molecules

Autor: Tim D. J. Perkins, Philip M. Dean, James Edward John Mills

Publikováno v: Journal of Computer-Aided Molecular Design. 9:479-490

Steric complementarity is a prerequisite for ligand-receptor recognition; this implies that drugs with a common receptor binding site should possess sterically similar binding surfaces. This principle is used as the basis for an automatic and unbiase

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::34b9a135d90876b433b3bbe4ce2efe1d
https://doi.org/10.1007/bf00124319

Receptor-Based Molecular Diversity: Analysis of HIV Protease Inhibitors

Autor: Nasfim Haque, Tim D. J. Perkins, Philip M. Dean

Publikováno v: Molecular Modeling and Prediction of Bioactivity ISBN: 9781461368571

Focused combinatorial libraries are a useful way of approaching structure-based drug design, but they may show unexpected bias in exploring the receptor site. One way to monitor this coverage is by assessing which hydrogen-bonding groups at the recep

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::189285e595518d4eaa2b7eeb9f462b16
https://doi.org/10.1007/978-1-4615-4141-7_111

Searching for molecular similarity between flexible molecules

Autor: Philip M. Dean, Tim D. J. Perkins

Publikováno v: Trends in QSAR and Molecular Modelling 92 ISBN: 9789072199133
Trends in QSAR and Molecular Modelling 92

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::bc8e1bde63e15ffad1866625cc088646
https://doi.org/10.1007/978-94-011-1472-1_32