Optibrium Announce Latest Version of Small Molecule Design Software
Product News Oct 30, 2019
Optibrium™, a developer of software for drug discovery, has announced the introduction of StarDrop™ 6.6, the latest version of this software platform for small molecule design, optimization and data analysis. The enhanced software will introduce new in silico modeling approaches, ensuring scientists can 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 optimization 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.
StarDrop 6.6 also includes an extended suite of SeeSAR™ modules that enhance StarDrop’s capabilities for structure-based design. Developed in collaboration with BioSolveIT GmbH, SeeSAR View enables researchers to visualize ligands in their protein environment to identify the key interactions driving binding affinity. SeeSAR Affinity uses the award-winning HYDE scoring method to analyze a ligand’s binding affinity, related to free energies with visual atomic contributions, and view torsion angle heat maps to assess docked poses. SeeSAR Pose generates docked compound poses for virtual screening and interactive 3D design. The combination of these modules within StarDrop will enable researchers to better understand 2D and 3D structure-activity relationships and design compounds with a higher chance of downstream success.