Flare V2 release provides a new playground for computational chemists and developers.
Computational chemistry news from Cresset June 2018
Flare V2 released: New science and functionality
Giovanna Tedesco introduces the new science and functionality in Flare V2, including: Electrostatic ComplementarityTM, enhanced protein surface coloring, ensemble docking, enhanced ligand-design functionality, Python API.
Flare API: A new playground for computational chemists and developers
The Python API in Flare enables both high-level access to scientific functionality with the aim to automate tasks, and low-level access to the graphical user interface and internal processes, thus enabling the implementation of own algorithms and customization of the interfaces through addition of user-defined controls. Paolo Tosco describes the different ways to deal with Python code in Flare, ranging from plain execution of Python scripts through the interpreter to the highly interactive Jupyter QtConsole and Notebooks.
Review of 11th International Conference on Chemical Structures
Paolo Tosco captures the highlights of talks he found most inspiring at the 11th International Conference on Chemical Structures, even though the list could indeed be much longer.
The excellent feedback from delegates who attended the Cresset User Group Meeting last week reflect our own view that this was an excellent forum for great science and collaborative discussion in a wonderful atmosphere. Thanks are extended to the speakers and exhibitors who contributed to the meeting and who have given permission for us to share their presentations.
Date for your diary: Cresset User Group Meeting 2019 on 19-20 June, Cambridge, UK.
- 4-6 July: RICT, Strasbourg, France
- Meet us at booth 25
- See our poster: Rapid and Accessible In-silico Macrocycle Design: Application to BRD4
- 19-23 August: 256th ACS National Meeting
- 19th August:
- MEDI poster: Rapid and Accessible In-silico Macrocycle Design: Application to BRD4
- 21st August:
- COMP oral: Rapid and Accessible In-silico Macrocycle Design
- COMP poster: Deciphering Kinase SAR Using Electrostatics
- 19th August:
Computational solutions for drug discovery