Integrated BioFocus DPI ADME Offering Launched at MedChem Europe
Product News Feb 20, 2007
BioFocus DPI is launching two major new upgrades to its Admensa Interactive suite of desktop optimization tools at MedChem Europe: Glowing Molecule, which automatically highlights problematic regions within potential drug molecules responsible for deficiencies in ADME properties; and Auto-Modeler, which generates custom-made predictive models tuned to users’ own proprietary chemistry.
BioFocus DPI’s Admensa Interactive suite of software can enable the design, identification and prioritization of compounds to achieve an optimal balance of properties at all stages of drug discovery. The package’s compound prioritization framework means that in-silico predictions can be integrated with data from other sources such as in-vitro and in-vivo data to aid decision making.
The suite’s new Glowing Molecule visualization tool can create an editing and visualization environment in which regions likely to cause ADME problems are clearly identified. It can also allow chemical functionalities that will have a beneficial impact on a compound’s ADME profile to be readily identified.
The re-design of problem molecules is facilitated by the Admensa Interactive Glowing Molecule’s ability to help the user visualize the relationships between compound structure and properties across multiple dimensions.
BioFocus DPI is also launching the Auto-Modeler component of Admensa Interactive. This user-friendly program can generate validated predictive models by applying multiple modeling techniques to in vitro or in vivo experimental data. By using this program, models built at a team or company level can be shared internally for application to compound selection and the design of new chemistries.
As more experimental results are generated internally, these flexible models can be improved to reflect the evolution of the data source. For non-computational scientists, Auto-Modeler can automate the process of training, validating and testing models and can provide expert users the capability to hand-tune descriptors and model-building parameters.
The models generated with Auto-Modeler also benefit from the Glowing Molecule visualization tool - allowing users to make the link between a molecule’s structure and inherent ADME characteristics by highlighting problematic functionalities and guiding improvements in properties.
“As the productivity of drug discovery continues to fall, the only way to reverse the trend is to efficiently design better molecules, not simply filter out compounds with poor properties,” said Matt Segall, Senior Director ADMET at BioFocus DPI.
Segall continued, “This reinforces the critical need for computational tools which enable researchers to recognize problem regions and learn from experimental data to generate molecules with the required balance of properties.”