Pharma
Research Paper Investigating AIDS Drug wins Outstanding Manuscript Award from the American Association of Pharmaceutical Scientists (AAPS)
The Cambridge Crystallographic Data Centre (CCDC) announces that a published research paper by a team from the CCDC, the University of Leeds, Tianjin University, and AbbVie Inc. ...
Celebrating our Centres - Maudsley
This week we hear from the team at NIHR BioResource Centre London Maudsley about what they’ve been up to post-pandemic. Volunteer recruitment, research studies, and community events are just a few to name alongside an exciting new initiative being launched in collaboration with the NIHR...
DLOC partners with 42 Technology to develop ‘human-on-chip’ system
DLOC Biosystems (DLOC), a spin-out from the American University of Beirut, has appointed 42 Technology (42T) as a strategic product development partner to help bring its advanced 3D human-on-chip technology and fully-automated operating system to market. ...
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...
D-CYPHR goes live across the UK
Largest ever DNA and health research programme for children and young people launches to tackle toughest health challenges – through the power of spit. ...
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...