Analytical Data Hub
May 18, 2023
Life Science Analytics
Disconnection-Aware Retrosynthesis
In a new paper, researchers at IBM Research recently presented a novel approach to retrosynthesis. In chemical synthesis, the retrosynthesis problem involves determining the optimal
March 8, 2023
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 structure of a small molecule ligand to a protein. Traditional
February 2, 2023
Life Science Analytics
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 probabilistic models (DDPMs) to generate protein sequences and protein structures. This
January 19, 2023
Life Science Analytics
MILCDock – Machine Learning Consensus Docking
Molecular docking tools are commonly used in drug discovery to computationally identify new molecules through virtual screening. However, these tools often suffer from inaccurate scoring
January 10, 2023
General
Reality or Illusion – What can AI do for Drug Discovery?
I thoroughly enjoyed meeting Andreas Bender at the recent BioTechX conference in Basel. He gave a very honest and thought-provoking presentation on a series of papers released
December 20, 2022
Data Science
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 Egyptian art to Donald Trump as the Lorax, text-to-image AI
September 1, 2022
Data Science
Making Chemistry Knowledge Machine-Actionable
The history of chemistry has been epitomized by individual chemists coming up with hypotheses, running experiments at lab-scale, and producing discoveries. But in 2022, chemistry
August 23, 2022
Data Science
Transformer Retrosynthesis
In drug discovery, there are two main approaches to hit finding: 1) virtual screening of existing small molecule libraries and 2) generative design of new
August 12, 2022
General
Perspective: Interaction networks and AI for structure-based drug discovery
Many of our recent blog posts have dealt with physical modeling of small molecules and proteins. This is due to a recent flurry of groundbreaking
August 5, 2022