Disconnection-Aware Retrosynthesis
In a new paper, researchers at IBM Research recently presented a novel approach to retrosynthesis....
Posts about Life Science Analytics
DiffDock – A Diffusion Model for Molecular Docking
Molecular docking is a critical task in drug design, as it involves predicting the binding...
RFDiffusion - Leveraging the Power of DDPMs to Generate Protein Sequences and Structures
RFDiffusion is a new method for protein design that leverages the power of denoising diffusion...
MILCDock - Machine Learning Consensus Docking
Molecular docking tools are commonly used in drug discovery to computationally identify new...
DALL·E 2, Imagen, and applications to chemistry
In the past two months, DALL·E 2 has taken over the internet. From Bart Simpson edited into...
Making chemistry knowledge machine-actionable
The history of chemistry has been epitomized by individual chemists coming up with hypotheses,...
Transformer Retrosynthesis
In drug discovery, there are two main approaches to hit finding: 1) virtual screening of existing...