Check out the preprint: chemrxiv.org/engage/chemrxiv/article-details/68c054243e708a7649fa21d3
Checkout the full package at github.com/forlilab/Meeko
Meeko can be installed via conda or PyPI.

Excited to announce a preprint describing our software package Meeko! Meeko is a Python package that uses RDKit for receptor and ligand preparation, including protonation, bond order, and connectivity and processing of docking results. It is customizable and suitable for high-throughput workflows.

Excited to share a new preprint from the lab. We show that PTMs like phosphorylation & glycosylation dynamically reshape proteome-wide ligandability in cells, including proteins like KRAS. Great collaboration with the Huang Lab, @forlilab.bsky.social and BMS. www.biorxiv.org/content/10.1...

Huge congratulations to Dr. Althea Hansel-Harris on successfully defending her thesis, "Virtual Drug Discovery for Cancer Biology"! Best of luck as you return to medical school at UCSD — we’re excited to see all the amazing things you’ll accomplish! #dr #futuredrdr

For a lay summary of our findings, check out our blog post: communities.springernature.com/posts/a-quan... (5/5)

Our analysis of this dataset revealed that ligands which bind at the protein-lipid interface have distinct properties compared to those that bind to soluble proteins and that atomic properties of these molecules vary significantly depending on their depth in the bilayer (4/5).

What’s in LILAC-DB?
✅ 413 structures from the PDB
✅ 141 unique ligands
✅ 105 membrane proteins
✅ Curated ligand–protein–lipid interface annotations (3/5)

This resource sheds light on drug design targeting lipid-exposed sites, informing drug discovery against otherwise challenging targets! The dataset is available to download here: zenodo.org/records/1483... (2/5)

Excited to share our new paper: www.nature.com/articles/s42...! We've compiled the LILAC-DB, a dataset of small molecules bound to membrane proteins at the protein-lipid bilayer interface. (1/5)

Another big publication from @sijiewang.bsky.social this week. Check out our efforts to use mRNA display to screen for covalent binding inhibitors of Staphylococcus aureus serine hydrolases. pubs.acs.org/articlesonre...

A great read for these dire times