by Marina Chenery | Dec 16, 2009 | In Silico Modelling, Metabolism, Publications and presentations
Poster: Comparison of Metasite and StarDrop Prediction of CYP3A4, CYP2C9 and CYP2D6 Young Shin and his colleagues at Genentech presented this poster at the ISSX North American Regional meeting in Baltimore, MD in October 2009. COMPARISON OF METASITE AND STARDROP...
by Marina Chenery | Dec 10, 2009 | Downloads, Models
Topological Polar Surface Area – Including S and P In J. Med. Chem., 2000, 43 (20), pp 3714–3717, Ertl et al. propose the calculation of two polar surface area values, the first reports the PSA for Nitrogen and Oxygen atoms only, the second also includes Sulfur...
by Marina Chenery | Dec 1, 2009 | Drug Discovery Applications, Publications and presentations
Summary The main use of ADMET models, whether in silico or in vitro,tends to be molecule ‘profiling’; identifying compounds which are expected to have poor properties for a particular project. However, there are more uses beyond these basic profiling cases. ADMET...