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Hit Expander: A new method to rapidly assess and step through the hit-to-lead process with minimal expenditure on wet-chemistry
You may have seen a recent paper by Yuan Hu and Ingo Mügge from Alkermes on ‘In Silico Positional Analogue Scanning with Amber GPU-TI’. The idea behind...
Custom force fields for Molecular Dynamics
  Accurate force fields are essential to reliably predict the thermodynamic properties of small molecules. However, general transferable...
Identify trends and patterns in high-ranking molecular scaffolds using clustering algorithms in Spark™
Spark is a well-established software solution for computational bioisosteric replacement. In fact, our customers tell us it’s the best scaffold...
Enhance novel molecule design using real-time Torsion Analysis in Flare™
  One of the many new features in Flare™ V6 is Torsion Analysis, which enables visual identification of problematic torsions on the fly. Torsion...
Computational exploration of water molecules in ligand design
  The role of water is crucial in protein-ligand binding process. Ligands are often optimized towards replacing energetically unfavorable...
Support Vector Machine – a model for QSAR still robust in the era of Deep Learning
Support Vector Machine (SVM) is one of the most used machine learning approaches in molecular property prediction for drug discovery. In recent...
Understanding the role of water in protein-ligand complexes and when to consider water in drug discovery
Introduction The role of water in drug discovery should never be ignored. Its importance in ligand binding is well accepted and has an essential...
Optimizing the docking pathway in Spark™: Find novel results by computing ligand-protein interactions directly from the active site
Find novel bioisosteres with Spark Spark is a bioisostere replacement solution that enables drug discovery research chemists to generate...
The search for a better charge model
Protein-ligand binding affinity is one of the most useful metrics for predicting drug activity. Techniques for estimating binding affinity...
Building a blood-brain barrier penetration model in Flare™
Expanding Forge™ QSAR model building to work with custom descriptors Giovanna Tedesco†, Ryuchiro Hara† †Cresset, New Cambridge House, Bassingbourn...
Scientific validation of FEP projects in Flare™
It is often the case in drug discovery that a new hit series of compounds against a therapeutic target must be further developed by the team. As medicinal...
Identifying allosteric pockets
Allosteric pockets can have a significant effect on the mechanism of protein action. Identifying and understanding them is particularly important...
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