Dries Van Rompaey

New blog post is live! Join me in taking a look at the intuition behind the tried and tested Matched Molecular Series method, coding up an implementation leveraging polars, and exploring some matched series!

driesvr.github.io/2025/01/27/m...

Thanks for curating these resources Pat! Really cool to see my humble blog featured there 😄

Thanks to @wpwalters.bsky.social for the excellent FWA notebook that this post is based on!

Free-Wilson Analysis is an awesome tool for both compound generation and data analysis. In this very first blog post, I try to remedy some of the edge cases that can pop up: driesvr.github.io/2025/01/06/f...

Toward Dose Prediction at Point of Design Human dose prediction (HDP) is a useful tool for compound optimization in preclinical drug discovery. We describe here our exclusively in silico HDP strategy to triage compound designs for synthesis a...

Can we already start thinking about dose at the point of design? We discuss how we try to tackle this challenge and take a closer look at the impact of the accuracy of individual predictions.

pubs.acs.org/doi/abs/10.1...

As if I needed another reason to be jealous of everyone attending NeurIPS!

Here's a Cheminformatics Starter
pack! Let me know if you would like to be added! And more importantly, do encourage people to join the blue skies :D

Nice work Srijit! I’d love to be added to the list.

Molecule auto-correction to facilitate molecular design - Journal of Computer-Aided Molecular Design Ensuring that computationally designed molecules are chemically reasonable is at best cumbersome. We present a molecule correction algorithm that morphs invalid molecular graphs into structurally rela...

Molecule auto‑correction to facilitate molecular design doi.org/10.1007/s108... #compchem

Thanks for pulling this pack together Marwin! Feels like home already 😄