by Marina Chenery | Sep 30, 2011 | Multi-Parameter Optimisation, Publications and presentations
Matt Segall, Optibrium’s CEO, gave a presentation on Multi-parameter Optimisation in Drug Discovery at ELRIG Drug Discovery. Abstract A high quality drug must exhibit a balance of many properties, including potency, ADME and safety. Identifying an optimal...
by Marina Chenery | Sep 26, 2011 | Downloads, Models
Additional StarDrop Physchem Property Models We’ve built and validated QSAR models of seven physicochemical property endpoints, based on data made available by the US Environmental Protection Agency as part of its Toxicity Evaluation Software Tool...
by Marina Chenery | Sep 26, 2011 | Downloads, Models
Number of Carbons These two models calculates the number of sp3 carbons and the total number of carbons compound. These are available to enable the calculation of properties such as saturation – the ratio of sp3 carbons to the total number of carbons (Lovering...
by Marina Chenery | Sep 26, 2011 | Downloads, Models
Number of Aromatic Rings This calculates the number of aromatic rings in a compound. This has been proposed by Ritchie and Macdonald as a characteristic that is inidcative of the developability of a compound (Ritchie and Macdonald (2009), Drug Discov. Today 14 pp....
by Marina Chenery | Sep 6, 2011 | Multi-Parameter Optimisation, Publications and presentations
In this multi-parameter optimisation review, we survey the range of methods used for MPO in drug discovery, compare their strengths and weaknesses and present some example applications. Summary To be successful as a drug, a compound must have a delicate balance of...