Talking to a group of medicinal chemists at a conference over lunch raised the following question: “It’s really interesting to see all the clever things that can be done with these software tools, but could we have a meeting where we actually get to try them out for ourselves?” . With this in mind a combined team from SCI and RSC decided to organize a computational chemistry workshop where people could access software and benefit from top quality training from the creators and developers of a range of these tools, each of which address different aspects of pre-clinical drug discovery. All scientists working in this area need tools and techniques for handling chemical information but it is difficult to get an opportunity to try out more than one package at a time and we would all relish a helping hand to get up and running as quickly as possible.
Cresset is always keen to introduce new people to the concept of fields and to demonstrate the ways in which they can be used to design biologically active molecules. We are very happy to welcome Giovanna Tedesco, Senior Product Manager at Cresset, who will present on:
Next generation structure-based design with Flare
Learn how simple structure-based design can be within small molecule discovery projects. The workshop will cover ligand design in the protein active site, Electrostatic Complementarity™ maps and scores, ensemble docking of ligands with Lead Finder, calculations of water stability and locations using 3D-RISM, energetics of ligand binding using WaterSwap and use of Python extensions. Applications you will use: Flare™ , Lead Finder™.
Participants will be able to pick 4 out a possible 6 workshops over the day, choosing from sessions covering data processing and visualization; ligand and structure-based design, or ADMET prediction. These are all areas that chemists working in the pharmaceutical, biotech, life sciences and agrochemicals sectors engage with every day. Full details of all workshops are available from SCI and slots will be assigned on a first-come-first -served basis. Most importantly, all software and training materials required for the workshop will be provided for attendees to install and run on their own laptops and use for a limited period afterwards. This will give everyone the chance to take what they have learnt back to their own organisations and try out their newly acquired skills on their own data.
When: April 10, 2019
Where: The Studio, conveniently located next to Birmingham New Street Station, Birmingham, UK
Registration is open and the early bird price of £30 (£40 for non-SCI/RSC members) is available till 27th February. Financial support to cover travel and registration is available for students on application.
I hope you are able to join us for a unique opportunity to get to grips with a wide range of tools and concepts which you can use in your own research.
Caroline Low, PhD, FRSC CChem
SCI Scientific Organizing Committee member and Cresset Discovery Services consultant