J. J. Irwin

Structure-based discovery of positive allosteric modulators for the calcium sensing receptor

The paper uses structure-based virtual screening to identify novel CaSR PAMs with higher potency and reduced side effects compared to existing drugs.

Structure-based discovery of CFTR potentiators and inhibitors

The paper identifies novel CFTR modulators using molecular docking, electrophysiology, cryo-EM, and medicinal chemistry, discovering potentiators and inhibitors with mid-nanomolar activity.

Large library docking for cannabinoid-1 receptor agonists with reduced side effects

The paper identifies a new cannabinoid-1 receptor agonist with reduced side effects through large library docking and experimental validation.

Structure-based discovery of inhibitors of the SARS-CoV-2 Nsp14 N7-methyltransferase

The paper identifies multiple inhibitors of SARS-CoV-2 Nsp14 N7-methyltransferase using docking strategies, with some showing sub-10 M potency and selectivity.

Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors

The paper identifies novel non-covalent and covalent inhibitors of SARS-CoV-2 main protease through virtual docking and experimental validation.

Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 Macrodomain of SARS-CoV-2

The paper computationally designs and experimentally validates potent inhibitors of the SARS-CoV-2 Nsp3 Macrodomain, identifying 160 ligands and 152 crystal structures with submicromolar affinity.

Crystal structures of the σ2 receptor template large-library docking for selective chemotypes active in vivo

This study uses crystal structures of the σ2 receptor to dock and screen a large library, identifying new chemotypes with high affinity and selectivity for the receptor.