Generalized Biomolecular Modeling and Design with Rose TTAFold All Atom, Rohith Krishna

Valence Portal is the home of the AI for drug discovery community. Join for more details on this talk and to connect with the speakers: Abstract: Although AlphaFold2 (AF2) and RoseTTAFold (RF) have transformed structural biology by enabling highaccuracy protein structure modeling, they are unable to model covalent modifications or interactions with small molecules and other nonprotein molecules that can play key roles in biological function. Here, we describe RoseTTAFold AllAtom (RFAA), a deep network capable of modeling full biological assemblies containing proteins, nucleic acids, small molecules, metals, and covalent modifications given the sequences of the polymers and the atomic bonded geometry of the small molecules and covalent modifications. Following training on structures of full biological assemblies in the Protein Data Bank (PDB), RFAA has comparable protein structure prediction accuracy to AF2, excellent performance in CAMEO for flexible backbone smal br, br,