Optibrium™, a developer of software for drug discovery, today announced the introduction of StarDrop™ 6.6, the latest version of this comprehensive software platform for small molecule design, optimisation and data analysis. The enhanced software will introduce new in silico modelling approaches, ensuring scientists can easily link two- and three-dimensional structural information, identify potential liabilities and design new compounds with the highest chance of success.
The acid dissociation constant (pKa) has an important influence on molecular properties that are crucial to compound synthesis, formulation and optimisation of absorption, distribution, metabolism and excretion properties. StarDrop’s new pKa model, featured in StarDrop’s ADME QSAR module, integrates quantum mechanics and machine learning to make accurate predictions for a wide range of compounds. Rigorously validated, this model shows excellent on external benchmark datasets specifically created to assess pKa prediction methods.
StarDrop 6.6 also includes an extended suite of SeeSAR™ modules that enhance StarDrop’s capabilities for ...
