Blog - The Cambridge Crystallographic Data Centre (CCDC)

Three things solid form informatics can tell you about your drug candidate

Ashley Moreno – Wed, 04 May 2022 17:41:00 GMT

Solid form informatics allows researchers to assess exciting therapeutic candidates. By analyzing intra- and intermolecular interactions, geometries, and crystal structure packing, researchers are better able to understand the challenges associated with a potential new active pharmaceutical ingredient (API)—like polymorphism and manufacturing risks—in order to ensure the best candidates progress to the next stage of the development process. In this blog, we’ll look at three key insights that the CCDC’s solid form informatics approach can tell you about your drug candidate.

Q&A with Mihaela D. Smilova: building scalable drug discovery processes with fragment-based drug design

Ashley Moreno – Wed, 06 Apr 2022 16:16:00 GMT

In this Q&A-style blog with Mihaela D. Smilova (postgraduate researcher at the Centre for Medicines Discovery at Oxford University), learn about some of the advantages of fragment-based drug design, which she recently used for a drug design methodology called “ensemble hotspot mapping.”

CSD-Materials in Action: Molecular Complementarity component reduces required benchtop experiments by 24%

Ashley Moreno – Wed, 26 Jan 2022 22:05:00 GMT

Here we highlight a paper by authors at University of Limerick who used CCDC’s Molecular Complementarity component in Mercury to predict co-crystalization—finding a 24% reduction in the benchtop experiments required to identify the same co-crystals. This is part of our series highlighting examples of the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.

Small molecules make up over half of the 50 novel drugs approved by the FDA in 2021

Ashley Moreno – Fri, 21 Jan 2022 21:15:00 GMT

According to a recent article in Nature Reviews Drug Discovery, the Food and Drug Administration (FDA) in the US approved 50 novel therapeutics in 2021. 28 are small molecules (other than peptides and radiolabelled molecules). In this blog, we look at the newly approved therapeutics available in the Cambridge Structural Database (CSD).

It's the World Health Organization's World Antimicrobial Awareness Week

Ashley Moreno – Wed, 17 Nov 2021 17:15:00 GMT

Every year, the World Health Organization (WHO) celebrates World Antimicrobial Awareness Week (WAAW), which aims to increase awareness of global antimicrobial resistance to help stop the emergence and spread of drug-resistant infections. The WAAW 2021 theme is “Spread Awareness, Stop Resistance.” In this blog, we look at antimicrobial structures in the Cambridge Structural Database (CSD), as well as how computational and experimental chemists leverage the data to develop new therapeutics.

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 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.

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 pharmaceuticals

Three things solid form informatics can tell you about your drug candidate

Q&A with Mihaela D. Smilova: building scalable drug discovery processes with fragment-based drug design

CSD-Materials in Action: Molecular Complementarity component reduces required benchtop experiments by 24%

Small molecules make up over half of the 50 novel drugs approved by the FDA in 2021

It's the World Health Organization's World Antimicrobial Awareness Week

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

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

Pharmacophore based search - generating new ideas in drug discovery

Dexamethasone briefing - its chemistry and history

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