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Hi there,

Welcome to our July newsletter bringing you news and updates from the home of structural science.

DeepMind brought structural science to the headlines again this month, with the release of 350,000 predicted protein structures – is this the end for experimental protein crystallography? Read Jason Cole’s take in his blog “That’s all folks?”

The 2021.1 CSD release is out now, with enhanced docking in the CSD Python API, new SMILES to 3D structure generation and GOLD virtual screening on high-performance clusters (HPC). See what’s new and update now.

We also look ahead to our Materials Science virtual meeting in September – with the theme “Accelerating material science discovery with big data: The future of agricultural, pharmaceutical and energy storage materials and materials Informatics” – registration is open now.

The CCDC team

Accelerating material science discovery with big data

The future of agricultural, pharmaceutical and energy storage materials and materials informatics

Join us in this conversation about materials science and its applications in pharma, agrochemicals and design strategies. The meeting will be held over two days, 7^th and 8^th September, from 3 to 5pm (BST). Speakers include:

Marta Dudek - Polish Academy of Sciences
Robert Docherty - Pfizer
Lev Sarkisov - University of Manchester
Marc Short - University of Leeds
Tahereh Nematiaram - University of Liverpool

Register

2021.1 release is available

The latest release brings you several new features in CSD-Discovery to improve ligand preparation and docking, including enhanced docking in the CSD Python API, SMILES to 3D structure generation and GOLD virtual screening on High-Performance Clusters (HPC).

Click here to update your software today!

Latest Blogs

Protein crystallography: that's all folks?

Did you know Deep Mind released 350,000 predicted protein structures in July? The excitement from the scientific community has been enormous. Read Jason Cole’s latest blog to reflect on what this means for science prediction.

Mogul in action: Protein-ligand complex analysis to identify unusual torsional geometry

John W. Liebeschuetz from Astex Pharmaceuticals used Mogul to analyse the geometry of drug-like ligand models. He found unusual rotatable bond geometry and suggests that multiple conformer-ligand binding constitutes an under-recognized phenomenon.

How to generate a 3D molecular structure from a SMILES string

You can now create 3D coordinates from SMILES in the CSD Python API. This new functionality will improve ligand preparation workflows in computer- aided drug design.

GOLD docking in API - ligand flexibility, water handling and more

The 2021.1 release brought us more advanced settings when docking with GOLD programmatically through the API. You can configure a docking run fully programmatically.

Virtual screening with the GOLD Cluster Computing package

Previous updates allowed ultra-large docking, or virtual screening, with GOLD to be run on cloud resources.

With the 2021.1 release you can now perform virtual screens on high performance clusters (HPC).

How to get help with the CSD and CCDC software

What do you do when you don’t know how to install the latest updates of the CSD? This blog explains all the options you have to get help and support with your CSD software.

Save the date

We are very excited to host, co-chair and speak at several virtual events this summer. They are an extraordinary opportunity to network and get the latest news and updates from the scientific community.

Structural Science Awakens: 71st Annual Meeting of the American Crystallographic Association
Friday 30 July 2021 – Thursday 05 August 2021
12th Canadian Chemical Crystallography Workshop (CCCW21)
Sunday 08 August 2021 – Wednesday 11 August 2021
51st IUPAC General Assembly/ IUPAC World Congress
Monday 09 August 2021 – Friday 20 August 2021
IUCr Congress 2021
Thursday 12 August 2021 – Sunday 22 August 2021
ACS Symposium - Resilience in Chemistry
Sunday 22 August 2021 – Thursday 26 August 2021
EFMC-ISMC International Symposium on Medicinal Chemistry 2021
Sunday 29 August 2021 – Thursday 02 September 2021

Register

From hardcopy structures to the CSD

Data comes to the CCDC in many forms - sometimes via the post rather than our online deposition process or email. This is especially true of historical data. To help make sure no structures are filling cabinets or dusty boxes, the CCDC started an annual summer programme to engage young scientists to help with the challenge of converting hardcopy data to digital. Last year, we were able to share over 500 structures under the annual summer programme, making the structures available to the scientific community.

The CCDC is excited to welcome this year's cohort of young scientists preserving hardcopy datasets for the whole world. We look forward to sharing updates on this year's programme. Keep an eye out across our website and social media channels.

To learn more about how we can help you publish historic structures click here.

If you'd like to contribute your stories or research to our monthly newsletter, please don't hesitate to get in touch at hello@ccdc.cam.ac.uk.