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Customized force field parameters using a hybrid DFT//GFN2-xTB approach
Abstract To obtain accurate and reliable thermodynamic properties of small molecules in Molecular Dynamics (MD) or Free Energy Perturbation...
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...
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...
Identify novel compounds and increase the diversity of your ligand modifications using fragment-based drug discovery
Introduction Fragment-based drug discovery (FBDD) is well-established as an effective method for advancing innovative drug design and has...
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...
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...
Identify the most active chemical structures with key desired properties through R-group decomposition and analysis
  Drug discovery research often involves making small modifications to a compound and studying the subsequent effect on activity. Once...
Accelerated discovery of novel targeted protein degradation therapeutics
  The emergence of targeted protein degradation in drug discovery In recent years, targeted protein degradation has emerged as a new therapeutic...
Efficiently define complex atom picks for analysis and visualization of your protein-ligand systems
  Understanding ligand-protein interactions through visualization is an essential part of scientific reasoning and is a crucial decision-making...
Gain insights into membrane protein complexes using Molecular Dynamics simulations in Flare™
  Running Molecular Dynamics (MD) calculations with membrane proteins is one of the new features recently introduced within Flare. Not...
Prioritize the best molecules for your project with radial plots
One of the main challenges in drug discovery projects is identifying molecules with an appropriate balance of multiple properties. Radial plots...
Leveraging protein DNA/RNA interactions in drug discovery
The field of protein DNA/RNA interactions is an expanding area of research. These interactions affect fundamental processes and as a result,...
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