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[HTML][HTML] Silent agonists for α7 nicotinic acetylcholine receptors
We discuss models for the activation and desensitization of α7 nicotinic acetylcholine
receptors (nAChRs) and the effects of efficacious type II positive allosteric modulators …
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
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 …
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
The Open Databases Integration for Materials Design (OPTIMADE) application
programming interface (API) empowers users with holistic access to a growing federation of …
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
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 …
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
Hydrolase-catalyzed kinetic resolution is a well-established biocatalytic process. However,
the computational tools that predict favorable enzyme scaffolds for separating a racemic …
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
The BioChemical Library (BCL) is an academic open-source cheminformatics toolkit
comprising ligand-based virtual high-throughput screening (vHTS) tools such as quantitative …
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 …
untreatable blinding diseases collectively termed retinitis pigmentosa. Small molecules to …
Molecular gas-phase conformational ensembles
Accurately determining the global minima of a molecular structure is important in diverse
scientific fields, including drug design, materials science, and chemical synthesis …
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 …
The BioChemical Library (BCL) cheminformatics toolkit is an application-based academic
open-source software package designed to integrate traditional small molecule …
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
cyclic guanosine monophosphate–adenosine monophosphate (cGAMP) is the endogenous
agonist of STING; as such, cGAMP has powerful immunostimulatory activity, due to its …
agonist of STING; as such, cGAMP has powerful immunostimulatory activity, due to its …