Computational Chemistry

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As part of its integrated chemistry services, Key Organics offers a broad range of key cheminformatics tools to support and accelerate custom drug discovery projects, ranging from knowledge mining for IP score optimisation, lead generation and hit-to-lead optimisation to library design and database management.

In the course of computational drug design, researchers find themselves tasked with solving a complex series of difficult problems including: efficacy, activity, toxicity, bioavailability and intellectual property.

With the total drug development process costing an enormous amount of money, drug design chemists can be under incredible pressure to produce results.

Key Organics’ flexible approach consists of a synergistic collaboration between computational chemists, biologists and medicinal chemists, tailored to meet our clients’ bespoke requirements for novelty, activity and quality.

Key Capabilities:

• Unique computational technologies for use in both structure-based design and ligand-based approaches
• Design of lead-like libraries, focusing on novelty and diversity
• Lead generation through virtual high throughput screening or fragment-based virtual screening, utilising cutting-edge quantum mechanical calculations
• Hit-to-lead optimisation (for selectivity, receptor binding, ADMET and pharmacokinetic properties)

Please contact us for further details.