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Open AccessFastlomap: faster lead optimization mapper algorithm for large-scale relative free energy perturbation
In recent years, free energy perturbation calculations have garnered increasing attention as tools to support drug discovery. The lead optimization mapper (Lomap) was proposed as an algorithm to calculate the ...
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Open AccessVariational autoencoder-based chemical latent space for large molecular structures with 3D complexity
The structural diversity of chemical libraries, which are systematic collections of compounds that have potential to bind to biomolecules, can be represented by chemical latent space. A chemical latent space i...
