You’ve discovered some interesting biology and have a set of required parameters, thousands of data points, a budget and a deadline. How can you harness the power of computational chemistry to reach your next milestone faster, and more cost effectively?
Intelligent computational solutions generate an information stream of data insights at every stage of the drug discovery process, supporting decision making and driving efficiencies, to save time and money on wet chemistry.
In silico modeling of a biological target, particularly the binding site of a ligand, helps to fill in any gaps in the data and builds a greater understanding of the system. This gives invaluable insights into the binding mode and conformation of a ligand, accelerating hit finding and guiding multi-parameter optimization of early hit compounds.
Computer-aided solutions enable data analysis and visualization that informs drug design and aids understanding of the biological impact of changes across different compounds. Successful simulation of protein and ligand interactions requires an accurate representation of the system, and Cresset provides a unique approach. Cresset’s application software is powered by their proprietary XED force field, which accurately describes the 3D electrostatic and shape characteristics responsible for the biological properties of molecules, water and proteins.
This unique view allows the evaluation and assessment of intermolecular interactions, and enables direct comparison of different chemical series, guiding in the exploration of new chemical space, new ideas and new directions. On hand to support with modeling expertise is the Cresset Discovery CRO team, to select and apply the best techniques that guide design, help remove obstacles, and advance project performance.
Efficient tracking and communication of design, synthesis and assay information within the global outsourcing model of drug discovery presents significant challenges. Torx®, the collaborative cloud-based drug discovery platform from Cresset and Elixir™ Software, facilitates hypothesisdriven drug design, centralizes project data and seamlessly connects chemists, assay scientists, CROs and external partners. The chemistry-aware solution enhances molecule design and informs the next iteration, while allowing you to share designs and project updates securely and in real-time.
In this eBook, we demonstrate how integrated in silico solutions accelerate drug discovery, and how Cresset’s complete synergy between computational tools and application expertise, along with seamless sharing of project data, helps you to deliver innovation in small molecule discovery.