CEO’s end of year message 2022
Posted
by Rob Scoffin
on
As we near the end of another year, it falls to me to reflect on the events of 2022…
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November 2022 newsletter
Posted by Sue Peffer onFlare V6.1 released, new Flare Python cookbook recipes, antibody engineering
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Engineering antibody-antigen interfaces to improve therapeutic properties
Posted by Keverne Louison and Colin Edge onAntibodies (immunoglobulins) are a key component of the mammalian immune response and are increasingly of interest as a means of ...
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New Flare™ Python Cookbook recipes enable research chemists to rapidly explore and compare ligands and focus on only relevant results
Posted by Angeles Pulido onIncludes splitting a multi-molecule SDF files, quick exploration of ligand properties, rapid calculation of HOMO-LUMO gap of ligands
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Flare™ V6.1 released: New features and science enable rapid exploration and analysis of lead compounds and ligand series, and effective communication of project results
Posted by Giovanna Tedesco onIncludes R-Group Analysis, Hit Expander and the Multi-Layer Perceptron machine learning method for building QSAR models
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October 2022 newsletter
Posted by Sue Peffer onPublished papers; case studies on identifying novel inhibitors and using MD for more biologically-relevant docking experiments
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Leveraging protein DNA/RNA interactions in drug discovery
Posted by Andy Smith onComputational processing of DNA/RNA – protein complexes
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Data-driven Generation of Perturbation Networks for Relative Binding Free Energy Calculations
Posted by Mark Mackey onAn interesting approach to combining deep learning and free energy calculations
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Flexible software and consulting solutions for academics
Posted by Rachel Cliffe onFor Masters and PhD students, academic research, lecturers and research insight
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Identifying novel inhibitors against tuberculosis
Posted by Scott Midgley onFragment-based drug discovery is an evolving area of research with unique challenges in developing the hits into lead molecules. In ...
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Using molecular dynamics to produce an ensemble of protein conformations for more biologically-relevant docking experiments
Posted by Ryuichiro Hara onEnsemble Docking with Molecular Dynamics Proteins in Flare™
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Scaling structure-based drug design with machine learning
Posted by Mark Mackey on"In the next 5–10 years future innovation will be a clever blend of FEP and artificial intelligence"