Blog - The Cambridge Crystallographic Data Centre (CCDC)

Getting the most from CSD-Materials

Jeff Lengyel – Fri, 18 Jun 2021 20:20:00 GMT

I’m a Research and Applications Scientist on the Materials Science team at CCDC. In this short blog and accompanying video, I walk through how to make the most of your CSD-Enterprise licence using the tools in CSD-Materials. In the first half of the video, I focus on the Cambridge Structural Database (CSD), highlighting its integrations with other databases and how to best use it for geometric analysis. In the second half of the video, I discuss applications of the CSD-Materials software, demonstrating how the different tools within the suite can help with pharmaceutical risk analysis.

Learnings from our Discovery Science Conference: High-performance data meets high-performance computing

Susan Reutzel-Edens – Thu, 17 Jun 2021 22:32:00 GMT

We recently hosted our 2021 Discovery Science Conference: High-performance data meets high-performance computing. Over the course of the two-day event, leading researchers discussed how drug discovery continues to evolve – with data-driven approaches answering more questions than ever about novel and improved active pharmaceutical ingredients (APIs). Here are some of our key takeaways.

CSD-CrossMiner in action: Identifying a target protein for new pharmaceuticals via scaffold search

Francesca Stanzione – Fri, 28 May 2021 20:23:00 GMT

Here we highlight a recent paper in which CSD-CrossMiner was used to find potential target protein(s) for newly synthesized spirobarbituric scaffolds. Such compounds have promising biomedical applications as anticonvulsants, anti-AIDS agents and anti-inflammatory remedies.

This is part of our series highlighting examples of the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.

CSD-Discovery in action: identifying aldose reductase inhibitors from Green Fluorescent Protein (GFP) to treat diabetes complications

Vera Prytkova – Fri, 14 May 2021 22:25:00 GMT

Here we highlight a paper using CSD-Discovery to identify drug models for the treatment of complications due to diabetes and to define molecular features that can guide future drug design. This is part of our series highlighting examples of the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.

Using the Hydrogen Bond Propensity (HBP) tool to identify polymorphs

Ioana Sovago – Tue, 11 May 2021 16:29:00 GMT

The existence of various molecular arrangements that occur in the solid-state is called polymorphism. Identifying polymorphs is important for risk management purposes and exploring the polymorphic landscape to identify the most stable forms is an important step during early-stage drug development. As part of our Tools in Action blog series highlighting the use of CCDC tools by scientists around the world, we recently showed how a research team used the Cambridge Structural Database (CSD) and the Hydrogen Bond Propensity (HBP) tool to characterize two polymorphs of an anti-inflammatory drug and predict the existence of additional forms. Here we present more information about how the HBP tool works to see if you can use it to assess polymorphs.

CSD Ligand Overlay in action: ligand-based drug design of competitive inhibitors against DAHPS and EPSPS

Vera Prytkova – Tue, 04 May 2021 14:24:00 GMT

Here we highlight a paper using the CSD Ligand Overlay tool in ligand-based drug design for the development of antibiotics and antifungals. This is part of our series highlighting examples of the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.

How can the CSD Ligand Overlay program assist with ligand-based drug design?

Vera Prytkova – Wed, 28 Apr 2021 22:30:00 GMT

How do you design a drug if you don't know the target protein structure? Ligand-based drug design is an approach used in the absence of 3D structures of drug targets. This enables early-stage discovery and lead optimisation even when the protein structure is unknown. One option involves pharmacophore modelling, and it can be used in lieu of a protein-structure-based pathway.

Pharmacophore based search - generating new ideas in drug discovery

Francesca Stanzione – Thu, 13 Aug 2020 14:54:00 GMT

Generating new ideas or looking at protein-ligand interactions in a novel way is key to innovative drug discovery and design. Pharmacophore models are an excellent way to do this.

Dexamethasone briefing - its chemistry and history

Jason Cole – Wed, 17 Jun 2020 12:13:00 GMT

On 16^th June news outlets around the world reported the fantastic results seen in trials using dexamethasone in critically ill COVID-19 patients. This quick briefing explores the chemistry and history of this compound, and what could be coming next.

Blog pharmaceutical

Getting the most from CSD-Materials

Learnings from our Discovery Science Conference: High-performance data meets high-performance computing

CSD-CrossMiner in action: Identifying a target protein for new pharmaceuticals via scaffold search

CSD-Discovery in action: identifying aldose reductase inhibitors from Green Fluorescent Protein (GFP) to treat diabetes complications

Using the Hydrogen Bond Propensity (HBP) tool to identify polymorphs

CSD Ligand Overlay in action: ligand-based drug design of competitive inhibitors against DAHPS and EPSPS

How can the CSD Ligand Overlay program assist with ligand-based drug design?

Pharmacophore based search - generating new ideas in drug discovery

Dexamethasone briefing - its chemistry and history

Search Blogs

Topics

Archive