Perspectives in Drug Discovery and Design

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Modern NMR spectroscopy of proteins and peptides in solution and its relevance to drug design
Perspectives in Drug Discovery and Design - Tập 1 Số 2 - Trang 391-417 - 1993
Zuiderweg, E. R. P., van Doren, S. R., Kurochkin, A. V., Neubig, R. R., Majumdar, A.
The knowledge of the three-dimensional (3D) structures and conformational dynamics of proteins and peptides is important for the understanding of biochemical and genetic data derived for these molecules. This understanding can ultimately be of help in drug design. We describe here the role of Nuclear Magnetic Resonance (NMR) spectroscopy in this process for three distinct situations: for small pro... hiện toàn bộ
Some biological applications of semiempirical MO theory
Perspectives in Drug Discovery and Design - Tập 9 - Trang 131-159 - 1998
Bernd Beck, Timothy Clark
GOLPE-guided region selection
Perspectives in Drug Discovery and Design - Tập 12 - Trang 71-86 - 1998
Gabriele Cruciani, Sergio Clementi, Manuel Pastor
The medicinal chemistry of FK-506
Perspectives in Drug Discovery and Design - Tập 2 - Trang 145-162 - 1994
Mark T. Goulet, Kathleen M. Rupprecht, Peter J. Sinclair, Matthew J. Wyvratt, William H. Parsons
Substantial strides have been made in the past decade in the discovery of potent immunosuppressants that are effective in the prevention of rejection in organ transplantation and in the treatment of autoimmune diseases. The past three years have witnessed stunning breakthroughs in the elucidation of the common mechanism of immunosuppressive action of FK-506 and cyclosporin A (CsA). FK-506 is 50- t... hiện toàn bộ
Seeing our way to drug design
Perspectives in Drug Discovery and Design - Tập 1 - Trang 329-344 - 1993
Arthur J. Olson, Garrett M. Morris
Interactive molecular graphics plays an important role in every stage of the drug design process. The technology of molecular graphics has advanced considerably over the past 30 years, both in terms of hardware features for advanced rendering and computation, and in terms of software environments for rapid, flexible and extensible program development. This paper discusses the role of interactive c... hiện toàn bộ
The cysteine protease cathepsin B in cancer
Perspectives in Drug Discovery and Design - Tập 6 - Trang 12-32 - 1996
Edith Elliott, Bonnie F. Sloane
Of the cysteine proteases, cathepsin B has been most often implicated in tumor progression. Accumulating evidence indicates that the regulation of cathepsin B and other cysteine proteases is under both transcriptional and posttranscriptional control. The elucidation of such control mechanisms may be important for therapeutic strategies aimed at reducing cathepsin B overexpression in tumors and oth... hiện toàn bộ
ACD/Log P method description
Perspectives in Drug Discovery and Design - - 2000
Alanas A. Petrauskas, Eduard A. Kolovanov
This study describes the development of the ACD/Log P calculation method. Analysis of 14 calculation methods revealed that the most accurate calculations are obtained when correction factors are used. We evaluated the correction factors used by Hansch and Leo in CLOGP in order to simplify their method. Most of the CLOGP structural factors are included in our fragmental increments. Aliphatic and ar... hiện toàn bộ
Non-nucleoside inhibitors of HIV-1 reverse transcriptase
Perspectives in Drug Discovery and Design - Tập 1 - Trang 181-192 - 1993
Steven D. Young
Four years ago it became apparent that an allosteric site on HIV-1 reverse transcriptase was responsible for the enzyme inhibitory activity of a number of structurally diverse organic compounds. These molecules bear little resemblance to the endogenous substrate, deoxynucleotide triphosphates, and through kinetic measurements they were found to be noncompetitive inhibitors. When examined in cell c... hiện toàn bộ
Estimating log P with atom/fragments and water solubility with log P
Perspectives in Drug Discovery and Design - Tập 19 Số 1 - Trang 67-84 - 2000
Meylan, William M., Howard, Philip H.
An atom/fragment contribution method that predicts log P is described. Coefficient values for 150 atom/fragments and 250 correction factors have been derived from a training set of 2473 compounds. When applied to an independent validation set of 10589 compounds, the method estimates log P with excellent accuracy (correlation coefficient r 2 of 0.943, standard deviation of 0.473, and absolute mean ... hiện toàn bộ
Computational tools for the analysis of molecular diversity
Perspectives in Drug Discovery and Design - Tập 7 - Trang 1-11 - 2017
Peter Willett
Tổng số: 170   
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