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Antibodies (immunoglobulins) are a key component of the mammalian immune response and are increasingly of interest as a means of ...
Includes splitting a multi-molecule SDF files, quick exploration of ligand properties, rapid calculation of HOMO-LUMO gap of ligands
Includes R-Group Analysis, Hit Expander and the Multi-Layer Perceptron machine learning method for building QSAR models
Computational processing of DNA/RNA – protein complexes
An interesting approach to combining deep learning and free energy calculations
For Masters and PhD students, academic research, lecturers and research insight
Ensemble Docking with Molecular Dynamics Proteins in Flare™
"In the next 5–10 years future innovation will be a clever blend of FEP and artificial intelligence"
A quick, easy and accurate method to explore SAR with confidence
Includes easier movie production to share results more easily, and identification of gaps in chemical exploration strategy
Introduction to upcoming new features, including ability to perform rapid exploration around a single hit or lead compound using Hit ...
Accurate force fields are essential to reliably predict the thermodynamic properties of small molecules. However, general transferable force fields like ...