Webinar
How to speed up the preparation of data sets for SBDD using 3decision®?
The preparation of datasets in SBDD projects is a common and crucial step for building good predictive models and simulations. The performance and accuracy of the predictions heavily rely on the accuracy and adequacy of the dataset. The construction of these datasets is usually time-consuming and often inefficient if done manually.
The huge amount of structural data and its continuous increase from different sources (public or private) makes it complicated to find the appropriate structures to work with. If we are interested only in an allosteric binding site, the automatic selection of structures and ligands amongst a large amount of information is something not trivial.
Moreover, proteins are flexible, and even when we are working on a specific well known binding site, big conformational changes might deteriorate the accuracy of a predictive model if the different scenarios are not treated separately.
3decision® provides tools to quickly build accurate and updated datasets from public and private data that take into account the binding site you are interested in as well as the protein conformation.
In this webinar we will present these tools by showing three use cases in SBDD:
- How to collect structures and ligands for a particular conformation of the binding site in flexible pockets?
- How to collect structures and ligands binding to certain residues?
- How to collect structures with ligands binding in an allosteric site?
Speaker: Daniel Álvarez García, PhD - Lead Developer
Moderator: Lorena Zara, PhD - Scientific Business Developer
