[HTML][HTML] Silent agonists for α7 nicotinic acetylcholine receptors

RL Papke, M Quadri, A Gulsevin - Pharmacological Research, 2023 - Elsevier
We discuss models for the activation and desensitization of α7 nicotinic acetylcholine
receptors (nAChRs) and the effects of efficacious type II positive allosteric modulators …

Co-occurring gain-of-function mutations in HER2 and HER3 modulate HER2/HER3 activation, oncogenesis, and HER2 inhibitor sensitivity

AB Hanker, BP Brown, J Meiler, A Marín, HS Jayanthan… - Cancer cell, 2021 - cell.com
Activating mutations in HER2 (ERBB2) drive the growth of a subset of breast and other
cancers and tend to co-occur with HER3 (ERBB3) missense mutations. The HER2 tyrosine …

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

ML Evans, J Bergsma, A Merkys, CW Andersen… - Digital …, 2024 - pubs.rsc.org
The Open Databases Integration for Materials Design (OPTIMADE) application
programming interface (API) empowers users with holistic access to a growing federation of …

General trends in the effects of VX-661 and VX-445 on the plasma membrane expression of clinical CFTR variants

AG McKee, EF McDonald, WD Penn, CP Kuntz… - Cell chemical …, 2023 - cell.com
Cystic fibrosis (CF) is caused by mutations that compromise the expression and/or function
of the cystic fibrosis transmembrane conductance regulator (CFTR) chloride channel. Most …

EnzyKR: a chirality-aware deep learning model for predicting the outcomes of the hydrolase-catalyzed kinetic resolution

X Ran, Y Jiang, Q Shao, ZJ Yang - Chemical Science, 2023 - pubs.rsc.org
Hydrolase-catalyzed kinetic resolution is a well-established biocatalytic process. However,
the computational tools that predict favorable enzyme scaffolds for separating a racemic …

General purpose structure-based drug discovery neural network score functions with human-interpretable pharmacophore maps

BP Brown, J Mendenhall, AR Geanes… - Journal of chemical …, 2021 - ACS Publications
The BioChemical Library (BCL) is an academic open-source cheminformatics toolkit
comprising ligand-based virtual high-throughput screening (vHTS) tools such as quantitative …

Discovery of non-retinoid compounds that suppress the pathogenic effects of misfolded rhodopsin in a mouse model of retinitis pigmentosa

JT Ortega, JM Gallagher, AG McKee, Y Tang… - PLoS …, 2025 - journals.plos.org
Pathogenic mutations that cause rhodopsin misfolding lead to a spectrum of currently
untreatable blinding diseases collectively termed retinitis pigmentosa. Small molecules to …

Molecular gas-phase conformational ensembles

S Das, KM Merz Jr - Journal of Chemical Information and …, 2024 - ACS Publications
Accurately determining the global minima of a molecular structure is important in diverse
scientific fields, including drug design, materials science, and chemical synthesis …

Introduction to the BioChemical Library (BCL): An application-based open-source toolkit for integrated cheminformatics and machine learning in computer-aided drug …

BP Brown, O Vu, AR Geanes, S Kothiwale… - Frontiers in …, 2022 - frontiersin.org
The BioChemical Library (BCL) cheminformatics toolkit is an application-based academic
open-source software package designed to integrate traditional small molecule …

[HTML][HTML] CD38 restrains the activity of extracellular cGAMP in a model of multiple myeloma

L Cuollo, S Di Cristofano, A Sandomenico, E Iaccarino… - IScience, 2024 - cell.com
cyclic guanosine monophosphate–adenosine monophosphate (cGAMP) is the endogenous
agonist of STING; as such, cGAMP has powerful immunostimulatory activity, due to its …