Zobrazeno 1 - 10
of 21
pro vyhledávání: '"G. V. Paolini"'
Publikováno v:
Nature Chemistry; Vol 4
Nature Chemistry
Nature Chemistry
Drug-likeness is a key consideration when selecting compounds during the early stages of drug discovery. However, evaluation of drug-likeness in absolute terms does not reflect adequately the whole spectrum of compound quality. More worryingly, widel
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b4b09a78b2eaea6abe53ad156182f6aa
Autor:
Christiane Hertz-Fowler, John P. Overington, Robert K. Campbell, Aaron Riechers, Frederick S. Buckner, Arnab Pain, Fernán Agüero, Solomon Nwaka, A. W. Edith Chan, David S. Roos, Andrej Sali, Ian M. Carruthers, Stuart A. Ralph, Dhanasekaran Shanmugam, Maria A. Doyle, Gregory J. Crowther, Takashi Suzuki, Ursula Pieper, Wesley C. Van Voorhis, Bissan Al-Lazikani, Gregg McAllister, Andrew L. Hopkins, Feng Chen, Santiago J. Carmona, Matthew Berriman, Christophe L. M. J. Verlinde, Martin Aslett, G. V. Paolini
Publikováno v:
Nature Reviews Drug Discovery. 7:900-907
The increasing availability of genomic data for pathogens that cause tropical diseases has created new opportunities for drug discovery and development. However, if the potential of such data is to be fully exploited, the data must be effectively int
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9823093a7520255d7a6fb7965eeb576c
https://doi.org/10.1038/nrd2684
https://doi.org/10.1038/nrd2684
Publikováno v:
Journal of Computer-Aided Molecular Design. 11:425-445
This paper describes the development of a simple empirical scoring function designed to estimate the free energy of binding for a protein-ligand complex when the 3D structure of the complex is known or can be approximated. The function uses simple co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9581ccce5dc943f0bf0478f1edbabe6b
https://doi.org/10.1023/a:1007996124545
https://doi.org/10.1023/a:1007996124545
Publikováno v:
ResearcherID
Suggested mechanisms responsible for liquid-crystalline ordering include non-spherical excluded volume effects, anisotropic attraction forces and flexibility. It has been shown using hard-core models that non-spherical excluded volume effects are the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::923206378d04c0e5692ec90791b947ce
https://doi.org/10.1080/00268979300102271
https://doi.org/10.1080/00268979300102271
Publikováno v:
Journal of biomolecular screening. 15(10)
Dose-response curves, resulting in estimates of endpoints such as the IC(50), are fundamental to drug discovery. However, some estimates are more reliable than others. It is important to know just how reliable an estimate is if we want to base decisi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ebb680937bf1b8f7d0b14ee1d809a93
https://pubmed.ncbi.nlm.nih.gov/20980692
https://pubmed.ncbi.nlm.nih.gov/20980692
Publikováno v:
Journal of Cheminformatics
Journal of Cheminformatics, Vol 2, Iss 1, p 11 (2010)
Journal of Cheminformatics, Vol 2, Iss 1, p 11 (2010)
Background We collected data from over 80 different cytotoxicity assays from Pfizer in-house work as well as from public sources and investigated the feasibility of using these datasets, which come from a variety of assay formats (having for instance
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b014283f45392703844159274e51592e
https://pubmed.ncbi.nlm.nih.gov/21143909
https://pubmed.ncbi.nlm.nih.gov/21143909
Autor:
G. V. Paolini, P. Santangelo
Publikováno v:
IBM Journal of Research and Development. 35:231-237
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ccfd37c7df7e357eb176b9c152f09309
https://doi.org/10.1147/rd.351.0231
https://doi.org/10.1147/rd.351.0231
Autor:
G. V. Paolini, Andrew L. Hopkins
Large scale analysis of structure–activity relationships and screening data is enabling the emergence of chemogenomics approaches to understanding the relationships between chemical space and biological target space. Here, we present several exampl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0050f867c8d08bebe8f62eb2f59c50a6
https://doi.org/10.1016/b0-08-045044-x/00260-1
https://doi.org/10.1016/b0-08-045044-x/00260-1
Autor:
Willem P. van Hoorn, Richard H B Shapland, Andrew L. Hopkins, Jonathan S. Mason, G. V. Paolini
Publikováno v:
Nature biotechnology. 24(7)
We present the global mapping of pharmacological space by the integration of several vast sources of medicinal chemistry structure-activity relationships (SAR) data. Our comprehensive mapping of pharmacological space enables us to identify confidentl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fc73c9715bf877734e3db13c01e24912
https://pubmed.ncbi.nlm.nih.gov/16841068
https://pubmed.ncbi.nlm.nih.gov/16841068
Publikováno v:
Journal of colloid and interface science. 235(2)
An efficient implementation of the generalized van der Waals theory of fluids is presented for the calculation of surface tension in simple fluid mixtures. While detailed correlation analysis is avoided the dominant binding energy contribution and th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6401459d44a3daf3a42c5976cdc284e0
https://pubmed.ncbi.nlm.nih.gov/11254311
https://pubmed.ncbi.nlm.nih.gov/11254311