Blog - The Cambridge Crystallographic Data Centre (CCDC)

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.

Announcing the 2020 Struchkov Prize winners for early-career work in crystallography

Carmen Nitsche – Thu, 22 Apr 2021 14:28:00 GMT

The CCDC is excited to announce the 2020 Struchkov Prize winners. Advancing structural science is a global effort, and the CCDC has been a proud financial supporter of the Struchkov Prize Association (SPA) since 2015.

CSD Educators: Alessia Bacchi from Università di Parma

Ilaria Gimondi – Thu, 22 Apr 2021 13:41:00 GMT

For this CSD Educators blog, I have the pleasure to introduce to you Prof. Alessia Bacchi, from the University of Parma in Italy. In this blog, Alessia will talk to us about her recent experience teaching "virtually" the use of Mercury and the CSD in high schools, with the goal to help students and teachers with the learning and teaching of three-dimensional concepts, such as the geometry of molecules.

Perspectives on structural databases in drug discovery at the first BAGIM/SAGIM joint event

Vera Prytkova – Mon, 19 Apr 2021 17:49:00 GMT

CCDC was honored to sponsor and present at the first joint virtual meeting of the Southern California and Boston Area Groups for Informatics and Modeling (SAGIM and BAGIM) last Thursday, April 15th. Over 150 participants attended to discuss the value of information extracted from structural databases and the important metrics for database curation.

CSP Blind Test Structure Reveal - Target XXX

Lily Hunnisett – Thu, 15 Apr 2021 09:36:00 GMT

Can crystal structure prediction (CSP) be used to computationally design multi-component materials? This is the question that target compound XXX poses to participants in this current CSP Blind Test.

CSD-Materials in action: identifying polymorphism in the anti-inflammatory drug Flunixin

Ioana Sovago – Wed, 14 Apr 2021 15:41:00 GMT

Here we highlight a paper by authors at Universidad de los Andes, Universidad Industrial de Santander and Universidad Santo Tomás using 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. This is part of our series highlighting examples of the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.

What is Crystal Structure Prediction? And why is it so difficult?

Jason Cole – Fri, 09 Apr 2021 14:36:00 GMT

The following blog summarizes my presentation on Crystal Structure Prediction (CSP).

Blog April 2021

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

Announcing the 2020 Struchkov Prize winners for early-career work in crystallography

CSD Educators: Alessia Bacchi from Università di Parma

Perspectives on structural databases in drug discovery at the first BAGIM/SAGIM joint event

CSP Blind Test Structure Reveal - Target XXX

CSD-Materials in action: identifying polymorphism in the anti-inflammatory drug Flunixin

What is Crystal Structure Prediction? And why is it so difficult?

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