Building a blood-brain barrier penetration model in Flare™
Expanding Forge™ QSAR model building to work with custom descriptors Giovanna Tedesco†, Ryuchiro Hara†
Computational methods play an integral role through all stages of the drug discovery workflow, accelerating the identification of hit compounds against a therapeutic target and the progression into promising pre-clinical candidates. When used effectively, computational approaches enable you to prioritize the molecules that are most likely to succeed, preventing unnecessary wet chemistry and saving you time and money.
Cresset solutions enable you to better understand the properties and behaviors of your protein target and lead candidates so you can select and optimize the best molecules for your pipeline.
Figure 1: Customers can benefit from Cresset's integrated offering, encompassing both software tools and drug discovery expertise.
Cresset technology, and drug discovery expertise, centers on the analysis and understanding of molecular interactions that lead to a better understanding of therapeutic interventions. Figure 2 shows the range of solutions available and illustrates how key functionalities can be applied to a typical drug discovery workflow.
Figure 2: Use Cresset computational solutions to advance the design and optimization of therapeutic candidates.
Figure 3: Cresset scientists work with you to steer your drug discovery project in the right direction.
Cresset Discovery Services scientists are available to step in at any stage of your drug discovery pipeline to support your in-house team, provide technical expertise, help you gain a fresh perspective and contribute to the strategic direction of your research. The range of flexible services can be adapted to your specific needs, meaning that our CADD scientists can be called upon to navigate bottlenecks or can be integrated into your team long-term.
In the coming months we will describe in more depth how small molecule discovery chemists can perform docking experiments and virtual screening, and also explore how outsourcing can benefit both small and large organizations.
You can request an evaluation of any of the software solutions mentioned above to try on your own project, or to find out how to our expert scientists can complement your discovery research you can request a free confidential discussion.