Reporting in the Journal of Medicinal Chemistry (2016, 59, 9, 4087–4102), Dr Martin Stahl and team from Roche Pharmaceutical Research and Early Development discuss use cases and the role of computational methods in molecular design in small molecule drug discovery.
Note: this post was originally published 6th December 2021, and has been updated to reflect new developments in these features.
Here we look at how you can use SMARTS and SMILES in Mercury and the CSD Python API to perform substructure searches, and generate 3D molecules from strings to support your cheminformatics work. Using SMARTS and SMILES allows you to automate large numbers of queries, or perform complex searches that may not be possible by other methods.
The mission of the Frank H. Allen International Research and Education Programme (FAIRE) is to support research and education in underrepresented communities and make structural data more accessible worldwide. Institutions from 82 eligible countries can apply and if the application is successful the programme covers the cost of campus-level access to CSD-Enterprise for three years. Currently, there are 24 active sites divided between 17 countries.
In this new CSD Educators blog, it is my pleasure to introduce Helen Maynard-Casely from Australian Nuclear Science and Technology Organisation (ANSTO). In this blog, Helen, who is also a CSD Champion, will tell us about the International School of Crystallography, held in person in Erice (Italy) between 3rd and 11th June 2022.