SYSTEMS AND METHODS FOR DYNAMIC-BACKBONE PROTEIN-LIGAND STRUCTURE PREDICTION WITH MULTISCALE GENERATIVE DIFFUSION MODELS
案件概要
出願人
Iambic Therapeutics, Inc.; CALIFORNIA INSTITUTE OF TECHNOLOGY; NVIDIA CORPORATION
発明者
Weili NIE; Arash VAHDAT; Zhuoran QIAO; Thomas F. MILLER; Animashree ANANDKUMAR; Matthew G. WELBORN
IPC分類
CPC分類
In some aspects, the present disclosure provides a method for generating a geometrical structure of a binding complex formed between a protein and a ligand. In some embodiments, the method comprises sampling an initial geometrical structure of the binding complex from a geometry prior. In some embodiments, the method comprises denoising, using a machine-learned stochastic differential equation (SDE), the initial geometrical structure to generate the geometrical structure of the binding complex.
原文（中国語）
In some aspects, the present disclosure provides a method for generating a geometrical structure of a binding complex formed between a protein and a ligand. In some embodiments, the method comprises sampling an initial geometrical structure of the binding complex from a geometry prior. In some embodiments, the method comprises denoising, using a machine-learned stochastic differential equation (SDE), the initial geometrical structure to generate the geometrical structure of the binding complex.
外部リソース