Solutions for the Pharmaceutical Industry

It's well known that taking a drug from inception to launch is a long and costly road.

Despite advances in technology, the situation has not become easier; ROI in pharmaceutical R&D has fallen to its lowest level in a decade (Deloitte, 2019).

Our informatics based approaches can support you at every stage of drug discovery and development, to reduce risks and underpin key decisions with real world evidence.

The CCDC suites have been developed over years of experience working with the top big pharma companies, start-ups and CROs to address the real problems faced throughout drug development.

All of our tools are underpinned by the Cambridge Structural Database (CSD) - a manually curated database of experimentally derived molecular structures. This foundation is key, with pharma industry leaders increasingly recognising the importance of real world evidence in a range of areas including to support regulatory submissions, and to identify new targets or areas of unmet need (Deloitte, 2020).

Case Studies: Pharmaceutical Industry

Explore how our data and software have already made an impact in these case studies from the literature:

Novartis: analysing the metastable polymorph of Loratidine

Here we spotlight a recent publication which shows how CSD data supported a team from Novartis and NanoMEGA to analyse a metastable form of the antihistamine drug Loratadine.

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Bristol Myers-Squibb: discovery of novel inhibitors by fragment based screening

In this paper the team used fragment based screening to identify new inhibitors of factor VIIa, a target in arterial thrombosis, with improved pharmacokinetic properties.

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Pfizer: reducing risk in solid form selection of APIs

This paper describes our collaboration with Pfizer, using the healthcheck methodology to select the most stable form across three different active pharmaceutical ingredients.

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Browse case studies from across industry and academia here.

What we do

Out software, data and data services can support you at every stage of discovery and development through to final product.

Explore how we can support you at every stage of the pipeline below, or get in touch to test any of our software for yourself.

	Target Selection Locate and characterise protein-ligand binding sites with fragment hotspot maps. Assess pocket druggability. Detect possible off-target activity and side effects with cavity comparison.
	Hit Identification Virtual screening - both structure- and ligand-based. Mine CSD and PDB datasets to identify repeated patterns of interaction. Identify scaffold hops to improve properties or avoid patented space. Fast substructure searching of intermolecular interaction patterns.
	Hit to Lead Assess how changes affect binding. Optimize compound geometry. Identify bioisosteric replacements. Predict binding behaviours.
	Lead Optimization Rationalize changes Check the impact of changes with docking pose prediction. Find isosteric replacements or scaffold hops to improve properties or avoid patented space. Understand how changes affect conformations.
	Candidate Selection and Early Formulation Analyse solvates and hydrates to avoid issues downstream. Assess the risk of polymorphs.
	Formulation Compare crystal forms. Assess the risk of solvate formation. Check H-bonds and aromatic interactions are optimal
	Manufacturing Check API-excipient interactions. Improve tabletability of crystals. Identify flow issues arising from morphology. This is an area of future focus for CCDC - tell us your needs in this area and we will be in touch to discuss or update you on developments.

Case Studies: Pharmaceutical Industry

Novartis: analysing the metastable polymorph of Loratidine

Bristol Myers-Squibb: discovery of novel inhibitors by fragment based screening

Pfizer: reducing risk in solid form selection of APIs

What we do

Target Selection

Hit Identification

Hit to Lead

Lead Optimization

Candidate Selection and Early Formulation

Formulation

Manufacturing

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