Computer Aided Drug Design
Sygnature offers a Computer Aided Drug Design (CADD) solutions for drug discovery projects. Our expert 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 offering computational chemistry support on projects. We creatively apply a wide range of structure-based drug design (SBDD), ligand-based drug design (LBDD), virtual screening, ADMET prediction, Machine learning and Artificial Intelligence (AI) tools to address to project needs.
- Our computational scientists closely collaborate with medicinal chemists, bioscientists and DMPK scientists on integrated projects 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. A key feature of our computational chemistry support on projects.
Software
With a broad suite of commercial, open-source and proprietary software hosted on high end hardware. We can tailor the scientifically most appropriate method to address the specific needs of client projects across the drug discovery journey as part of our Computer Aided Drug Design (CADD) solutions for drug discovery.
We continually assess and validate newly released software/methodologies from commercial releases and academic publications to augment our capabilities.
Our diverse portfolio to support structure-based drug design (SBDD), ligand-based drug design (LBDD), virtual screening and ADMET prediction capabilities include:
- Multi-tool platform: OpenEye Orion, ICM-Pro, MOE, Spartan
- AI based: Iktos Makya, MedChemica, AlphaFold Multimer (Hosted in-house), ReInvent
- Pipeline tools: KNIME, Squonk, ChemAxon,
- Data aggregation: Vortex, SpotFire, Data Warrior,
- Bioinformatics: Qiagen IPA, OpenTargets (Hosted in-house)
Hardware
- Our hardware infrastructure is designed to be flexible and scalable, ensuring it meets the specific requirements of each client’s project. Key features include: On demand/Dynamically extensible Amazon Web Services to run compute intensive jobs for clients including virtual high-throughput screening and MD simulations in a fast and secure way using the Orion platform.
- From 2025 we will have access to our own High Performance Compute cluster with multiple GPU accelerators. This will afford our scientists with rapid scalable access to open source and proprietary tools for use on client projects.
- For day-to-day activities, we use PCs with high-end processors and dedicated graphics cards. We also have use of augmented reality using Nanome’s Virtual Reality platform utilising VR headsets for structure visualisation and routine computer aided drug design work.
This robust software and hardware setup allows us to deliver high-quality, efficient, and innovative computational chemistry support as part of our Computer Aided Drug Design (CADD) solutions for drug discovery projects.