3

Offline RL for generative design of protein binders
We develop an offline Reinforcement learning approach to generate new small molecules conditioned on a given target structure.
Denis Tarasov, Ulrich A. Mbou Sob, Miguel Arbesú Andrés, Nima Siboni, Sebastien Boyer, Marcin Skwark, Andries Smit, Oliver Bent, Arnu Pretorius
PDF Cite DOI
Offline RL for generative design of protein binders
FrameDiPT: SE(3) Diffusion Model for Protein Structure Inpainting
We introduce FrameDiPT, a diffusion model for protein structure inpainting that captures conformational distributions.
Cheng Zhang, Adam Leach, Thomas Makkink, Miguel Arbesú Andrés, Ibtissem Kadri, Daniel Luo, Liron Mizrahi, Sabrine Krichen, Maren Lang, Andrey Tovchigrechko, Nicolas Lopez Carranza, Uğur Şahin, Karim Beguir, Michael Rooney, Yunguan Fu
PDF Cite DOI
FrameDiPT: SE(3) Diffusion Model for Protein Structure Inpainting
The pathogen-encoded signaling receptor Tir exploits host-like intrinsic disorder to assist infection
We characterize the intrinsically disordered bacterial effector protein Tir and find that it mimics human structural traits. An analysis of other effectors suggest that bacteria use structural disorder to attack its hosts.
Marta F.M. Vieira, Guillem Hernández, Tiago Veloso, Hugo Monteiro, Miguel Arbesú Andrés, Andreas Zanzoni, Tiago N. Cordeiro
PDF Cite Code Dataset DOI
The pathogen-encoded signaling receptor Tir exploits host-like intrinsic disorder to assist infection