26 November 2012
Optibrium has released version 5.3 of its StarDrop platform, with new features focused on the design of virtual libraries, guided by StarDrop’s multi-parameter optimisation capabilities to prioritise compounds with the best balance of properties for synthesis and testing. In addition, version 5.3 introduces its virtual library design capability as part of StarDrop’s Nova module, providing flexible and easy scaffold-based enumeration of a virtual library to enable drug discovery teams to rapidly explore new chemistry ideas.
Optibrium explains that after drawing the scaffold on which the library will be based, users can select multiple functional groups, atoms or fragments to vary at each point of modification. These lists may be selected from a user-defined or centrally managed library, or sketched on an individual basis. A fully combinatorial library may be generated for detailed investigation or, alternatively, a subset of compounds can be automatically selected based on a predicted property or StarDrop’s unique Probabilistic Scoring algorithm for multi-parameter optimisation.
StarDrop’s core features have also been enhanced, including easy-to-use tools for clustering, filtering based on substructure or properties and extensions to its interactive data visualisation. Furthermore, plug-in modules provide rigorously validated ADME QSAR models, quantum mechanical prediction of P450 metabolism, automatic generation of robust QSAR models, compound idea generation, application of 3D SAR based on Cresset’s Field technology, and the ability to integrate with other informatics and modelling platforms.