Cheminfo Stories 2021 Virtual UGM | New Capabilities in Design Hub

presentation · 8 months ago
by András Strácz
Design Hub

Predictive models and data-driven generation of new compounds are key capabilities when designing and optimizing novel drugs. When it is time to synthesize the most promising designs, it is becoming increasingly popular to outsource the work to external CROs. This presentation will show three new applications in Design Hub, related to these topics: First, how to build local predictive models based on your own internal compounds and data. Second, how to automatically generate new compounds while simultaneously optimizing on a selected parameter. Third, how to securely share only selected compounds within your Design Hub projects with an external CRO for synthesis.