Technology
Planet-saving partnerships: collaborating on sustainable innovation
In the race to bring forward sustainable solutions, worlds are colliding and ideas are flowing. As global leaders gather in Glasgow to discuss climate change, Alex Eliseev speaks to three network builders who are making productive partnerships possible. ...
Elucidare receives award to develop spatial audio applications for mental health therapies
Elucidare, the commercialization and investment due diligence consultancy, announces the receipt of an award from Innovate UK for the development of spatial audio as a mental health therapy. ...
China's Manufacturing Industry & UK-China Collaboration
How important is the manufacturing industry to China’s economic growth and global competitiveness? And why is it still important for the UK and China to collaborate in manufacturing? This article details Chinese government policies and strategies and gives an overview of the current man...
How to Film and Stream a Remote Event: A Comprehensive Guide
In today's digital age, hosting remote events has become a common practice for businesses, organizations, and individuals alike. Whether it's a celebration, webinar, conference, or an online workshop, the ability to film and stream a remote event seamlessly is crucial to engaging with y...
Performing chemical modifications using the Library Enumerator in Flare™
Abstract The correct assignment of the tautomeric and protonation states of ligands is critical for successful molecular modeling experiments in both ligand-based and structure-based design approaches, as it may have a significant effect on the shape and electrostatic properties of the...
Covalent docking in Flare™ V7: new covalent warheads
Docking in Flare™ is one of the platform’s most popular functions, providing its users with detailed feedback on new molecule designs, high enrichment in virtual screening, and excellent pose prediction. Flare V7 now includes an expanded choice and more flexibility within its avail...
Flare™ V7 released: Access enhanced docking, better QSAR models and even more accurate FEP/ MD results
The new version 7 release of Cresset’s workbench for ligand-based and structure-based modelling is packed with new and enhanced scientific features and methods, including enhanced sampling of hydration patterns with Grand Canonical Nonequilibrium Candidate Monte Carlo (GCNCMC1) for mole...
Allostery under the lens of molecular dynamics simulations
On Wednesday 26th April 2023, we sponsored a virtual session hosted by the Boston Area Group for Informatics and Modeling (BAGIM) and their equivalent group in San Diego, SAGIM. Professor Julien Michel, Professor of Biomolecular Simulation at The University of Edinburgh and member of C...
Looking 'under the hood': using pyflare to streamline hit identification
Background Assessing the binding potency of millions of different compounds against a common protein target presents many challenges in a wet laboratory. Even with advanced lab robotics and automation platforms, wet laboratory high-throughput screening (HTS) is still hindered by time, ...
Orientate your proteins on ligand superimposition using the Flare™ Python API
The importance of protein and ligand orientation during 3D visualization The orientation of protein structures is a simple yet essential manipulation in any 3D visualization tool for medicinal and computational chemists. In silico workflows during early-stage hit and lead identificatio...