ForliLab
@forlilab.bsky.social
Molecular Modeling & Drug Design. The lab of Stefano Forli at Dept. of Integrative Structural & Computational Biology at @scripps.edu
Home of the AutoDock
https://forlilab.org/
Home of the AutoDock
https://forlilab.org/
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.
Checkout the full package at github.com/forlilab/Meeko
Meeko can be installed via conda or PyPI.
Meeko: molecule parameterization and software interoperability for docking and beyond
Molecule parametrization is an essential requirement to guarantee the accuracy of simulations. Parametrization includes a proper perception of chemical properties such as bonds, formal charges and pro...
chemrxiv.org
September 18, 2025 at 12:37 AM
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.
Checkout the full package at github.com/forlilab/Meeko
Meeko can be installed via conda or PyPI.
For a lay summary of our findings, check out our blog post: communities.springernature.com/posts/a-quan... (5/5)
A Quantitative Analysis of Ligand Binding at the Protein-Lipid Bilayer Interface
communities.springernature.com
March 26, 2025 at 5:45 PM
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).
March 26, 2025 at 5:45 PM
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)
✅ 413 structures from the PDB
✅ 141 unique ligands
✅ 105 membrane proteins
✅ Curated ligand–protein–lipid interface annotations (3/5)
March 26, 2025 at 5:45 PM
What’s in LILAC-DB?
✅ 413 structures from the PDB
✅ 141 unique ligands
✅ 105 membrane proteins
✅ Curated ligand–protein–lipid interface annotations (3/5)
✅ 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)
Lipid-Interacting LigAnd Complexes Database (LILAC-DB)
Lipid-Interacting LigAnd Complexes Database (LILAC-DB) is a high quality dataset of PDB complexes of ligands binding at the protein-lipid bilayer Interface. LILAC-DB contains 231 unique small molecule...
zenodo.org
March 26, 2025 at 5:45 PM
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)