Molecular Modelling and Drug Discovery

Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations - Keir Adams


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Abstract: Molecular stereochemistry strongly alters (bio)chemical interactions yet is often neglected in molecular deep learning. Tetrahedral (point) chirality, a form of stereochemistry describing relative spatial arrangements of bonded neighbours around tetrahedral carbon centers, especially influences substrate-catalyst binding and is therefore critical for pharmaceutical drug design and asymmetric catalysis...

Speaker: Keir Adams - https://twitter.com/keiradams 

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Molecular Modelling and Drug DiscoveryBy Valence Discovery