Crystal Structure Prediction on Cloud Based HPC Resources
DescriptionThe presentation will cover crystal polymorphism as its understanding is imperative within the pharmaceutical industry. Since changes in molecular packing can result in large differences in targeted properties applicable to both performance and safety. First-principles crystal structure prediction gives us the possibility to identify stable polymorphs given only a molecular structure. Predicted crystal structures were assessed in combination with experimental data to suggestively rationalise opportunities to harvest novel crystal forms. Crucially, it will be discussed how to influence resources and timing by informing on the risk associated with the form in hand; advising when it is safe to close exploratory screening activities, otherwise, intensify the search of a more stable crystal form. Flexible cloud resources managed by Azure HPC offers agility and continuity, supporting highly scalable workloads with satisfactory performance. A full in silico polymorph screen of a pharmaceutical compound scaled to the number of cores equivalent to an entire inhouse cluster and completed within a couple of days.
TimeWednesday, June 2811:00 - 11:30 CEST