by Marina Chenery | Feb 13, 2018 | In Silico Modelling, Metabolism, Publications and presentations
This paper describes the underlying methods and validation of the WhichP450 model, which predicts the most likely Cytochrome P450 isoforms responsible for metabolism of a compound. The WhichP450 model makes up part of StarDrop’s P450 module. Summary Cytochrome...
by Marina Chenery | Oct 25, 2017 | In Silico Modelling, Metabolism, Publications and presentations
Improved quantum mechanical model of P450-mediated aromatic oxidation Rasmus Leth gave this presentation at the ACS Fall 2017 National Meeting & Exposition held in Washington DC, USA. Abstract The Cytochrome P450 enzymes (P450s) are a large family of...
by Marina Chenery | Jun 1, 2017 | In Silico Modelling, Publications and presentations
Continuing the public benefit of the Carcinogenic Potency Database (CPDB) Dr Nik Marchetti, Lhasa Ltd, gave this presentation at “Streamlining Drug Discovery” symposium held in Cambridge UK on 18 May 2017. AbstractCPDB is a now-discontinued database...
by Marina Chenery | Jun 1, 2017 | In Silico Modelling, Publications and presentations
Docking – old hat or hats off Dr Christian Lemmen, BioSolveIT, gave this presentation at the “Streamlining Drug Discovery” symposiums held in San Diego, CA, USA on 21 April 2017 and Cambridge UK on 18 May 2017. Abstract20 years ago – 1996...
by Marina Chenery | May 9, 2017 | In Silico Modelling, Publications and presentations
Poster: 3D Modelling for the Masses: A Universal Interface for Easy Access to Expertly Prepared 3D Models This poster by Fayzan Ahmed, Tamsin Mansley, Chris Leeding, Edmund Champness, Peter Hunt & Matthew Segall was presented at the ACS Spring 2017 National...
by Marina Chenery | May 9, 2017 | In Silico Modelling, Publications and presentations
Combining quantum and QSAR methods for prediction of acid dissociation constants Layla Hosseini-Gerami1,2, Rasmus Leth1, Peter Hunt1, Matthew Segall1. 1 Optibrium Limited, Cambridge, UK2 University of Leeds, Leeds, UK This presentation was given at the ACS Spring 2017...