Integrate 3D information with analyses based on 2D structures to ensure that scientists can quickly understand structure-activity relationships, identify potential liabilities and design new compounds with the highest chance of success.
StarDrop seamlessly links expertly prepared 3D docking and alignment models with drug discovery data visualisation, 2D SAR analyses and predictive models in a single, elegant environment.
This enables you to evaluate multiple iterations of designs in 3D in real time. Inspection of the returned poses gives an understanding of key binding interactions, while also considering data from experiments and other predictive methods.
Computational chemists can make their validated 3D models available to colleagues via StarDrop’s universal Pose Generation Interface, giving them greater opportunity to focus on expert computational design and model building rather than routine calculations. Only the most relevant compounds will then go on for further specialist computational evaluation, having a positive impact on project efficiency and progression.
The Pose Generation Interface communicates with a Pose Generation Server, on which computational chemists can easily publish their validated docking or 3D alignment models. These are made instantly available for StarDrop users to submit their compounds and the resulting poses, protein structures and scores are returned directly to StarDrop for visualisation and analysis. Other features include:
StarDrop’s Pose Generation Interface has been developed to be compatible with software from major computational chemistry providers, including:
Ann and Ajay discuss the science behind and applications of the eSim molecular similarity method, a ligand-based drug design approach which considers surface-shape, electrostatics, and directionally sensitive hydrogen-bonding when comparing two molecules.
From the manuscript “DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design”, Miguel García-Ortegón, Sergio Bacallado, et al¹ have developed…
Scaffold replacement as part of an optimisation process that requires maintenance of potency, desirable biodistribution, metabolic stability, and considerations of synthesis at very large scale is a complex challenge.
To find out more about StarDrop and the Pose Generation Interface and arrange a demo, simply complete the form and a member of the team will get in touch to discuss your needs.
With its comprehensive suite of integrated software, StarDrop delivers best-in-class in silico technologies within a highly visual and user-friendly interface. StarDrop enables a seamless flow from the latest data through predictive modelling to decision-making regarding the next round of synthesis and research, improving the speed, efficiency, and productivity of the discovery process.