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The prediction of enantioselectivity in asymmetric catalysis is a challenging task requiring the consideration of multiple molecular components and reaction conditions. Traditionally, the selection of catalysts and reaction conditions relies on chemical intuition and experimental screening. The appl ...

This work is devoted to molecular simulations of protein and it is ligand at constant pH. The ligand is Miglustat (N-butyl-deoxynojirimycin) is the approved chemical compound for treatment of rare autosomal recessive diseases such as Gaucher and Pompe glycogenoses. One of the interesting applicat ...

Exploring effectiveness of representing molecular structural features in latent space of molecular heteroencoders, namely chirality. Latent space vectors are numerical vectors that can encode SMILES strings. Latent space vectors (LSV) showed ability to encode chirality of a molecule in order to clas ...