Generative Enzyme Design Guided by Functionally Important Sites and Small-Molecule Substrates

arXiv:2405.08205v1 Announce Type: new
Abstract: Enzymes are genetically encoded biocatalysts capable of accelerating chemical reactions. How can we automatically design functional enzymes? In this paper, we propose EnzyGen, an approach to learn a unified model to design enzymes across all functional families. Our key idea is to generate an enzyme's amino acid sequence and their three-dimensional (3D) coordinates based on functionally important sites and substrates corresponding to a desired catalytic function. These sites are automatically mined from enzyme databases. EnzyGen …

abstract arxiv cs.lg design families functional generate generative key learn paper small type unified model