計算化学

Our expert Computer Aided Drug Design (CADD) team can help accelerate your drug discovery journey towards the clinic by designing novel compounds that solve critical problems at every stage of the discovery process.

Sygnature’s Computer aided drug design department can draw on decades of experience and encompasses scientists with different backgrounds in molecular modelling, data mining, cheminformatics and bioinformatics. We creatively apply a wide range of structure-based and ligand-based techniques, virtual screening, and ADMET prediction tools to respond to project needs.

• Our computational scientists closely collaborate with medicinal chemists, bioscientists and DMPK scientists at Sygnature and with the client’s scientific team to solve project challenges and reduce project timelines.
• We support drug discovery projects during target analysis, hit identification, hit-to-lead and lead optimisation and also offer computational chemistry support as a stand-alone service.
• Our informatics team ensures that data generated both in-house and externally is securely accessible to clients, collaborators and the team at Sygnature to enable timely decision making in every step of the project.

In a publication, Colin Sambrook-Smith et al, Director of Computational Sciences and Informatics, describe how computer aided drug design helps our clients to improve the quality of compounds synthesised thus reducing the timelines of drug discovery projects. The authors state “impact on medicinal chemistry is vital to demonstrating the value of computational chemistry” and they reveal how this is successfully and effectively achieved at Sygnature in an environment that promotes partnership between computational and medicinal chemists.

Software

At Sygnature, we use a synergistic combination of commercial, freely available and proprietary software to advance programs through the whole discovery phase.

Our software includes: ICM-Pro from Molsoft, OpenEye applications, SILCSbio,  Spartan, PyMOL, ChemAxon, Vortex, Data Warrior, Free-Wilson tool, KNIME, Squonk, Python, R, Open Babel, Jalview.

Hardware

Our lightweight hardware infrastructure is extendable on demand to meet the specific requirements of a client’s project.

• Multiple high-end processor PCs with 3D glasses for structure visualisation and routine computer aided drug design work.
• Amazon Web Services to run virtual high-throughput screening projects for clients in a fast and secure way using the Orion platform and MD simulations for SILCSBio.