This study uses library docking to identify subtype-selective CB2 receptor ligands, finding improved hit rates and affinities with larger libraries and structure-based optimization.

Journal of Medicinal Chemistry · Jul 3, 2026Peer-reviewedBiochemistry

A database for large-scale docking and experimental results

Brendan W. Hall, Tia A. Tummino, Khanh G. Tang, Olivier Mailhot, Mar Castanon, John J. Irwin, Brian K. Shoichet

The paper develops a database of docking results and experimental data to improve benchmarking and chemical space exploration.

Journal of Chemical Information and Modeling · Apr 24, 2025Peer-reviewedBiophysics

A SARS-CoV-2-Human Protein-Protein Interaction Map Reveals Drug Targets and Potential Drug-Repurposing

David Ezra Gordon, Gwendolyn Μ. Jang, Mehdi Bouhaddou, Jiewei Xu, Kirsten Obernier, Kris M. White, Matthew J. O’Meara, Veronica V. Rezelj, Jeffrey Z. Guo, Danielle L. Swaney, Tia A. Tummino, Ruth Hüttenhain, Robyn M. Kaake, Alicia Richards, Beril Tutuncuoglu, , Natalia Jura

Affinity-purification mass spectrometry of 26 SARS-CoV-2 proteins in HEK293T cells yields 332 high-confidence host interactions and 67 druggable human proteins with known compounds.

Nature · Apr 30, 2020Peer-reviewedSystems Biology✦ In-depth digest

Simultaneous classification of neuroactive compounds in zebrafish

Douglas Myers-Turnbull, Jack Carson Taylor, Cole V. M. Helsell, Matthew N. McCarroll, Chris S Ki, Tia A. Tummino, Shreya Ravikumar, Reid Kinser, Leo Gendelev, Rebekah Alexander, Michael J. Keiser, David Kokel

This paper introduces an open platform for classifying neuroactive compounds in zebrafish using phenotypic responses and provides a large dataset of drug effects.

bioRxiv · Jan 1, 2020 · PreprintSystems Biology