STEM
Growing Peptides in Flare™
Therapeutic Peptides are a class of pharmaceutical agent composed of a series of well-ordered amino acids usually having the molecular weight between 500-5000 Da.1 The discovery of several lifesaving bioactive peptides like the 51-amino acid hormone insulin,2 and the 39-amino ...
Building QSAR models with RDKit Fingerprints and 2D descriptors in Flare™
Within Flare, the comprehensive software platform for ligand-based and structure-based drug design, users can build 3D Quantitative Structure-Activity Relationship (QSAR) models using 3D descriptors of electrostatic and shape. These models assume that the ligands in the dataset sha...
AlgoDynamix going for gold in Chartis’ STORM 2023 research & analysis report
London, Cambridge (UK) and Toronto (Canada): AlgoDynamix, the leader in behavioural-based price forecasting for financial markets is featured in this year’s prestigious STORM 2023 (QuanTech 50 ranking) market research report by Chartis Research. More details will also be covered on our ...
24th European Microelectronics Packaging Conference and Exhibition
The 24th European Microelectronics Packaging Conference will return to the United Kingdom at the Genome Centre, near Cambridge, from 12-14th September 2023. The event will present the latest developments in the field of microelectronics packaging and interconnection technologies from in...
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...