Article

CACHE Challenge #1: targeting the WDR domain of LRRK2, a Parkinson’s Disease associated protein

2024-07-18

Abstract excerpt

<h4>ABSTRACT</h4> The CACHE challenges are a series of prospective benchmarking exercises meant to evaluate progress in the field of computational hit-finding. Here we report the results of the inaugural CACHE #1 challenge in which 23 computational teams each selected up to 100 commercially available compounds that they predicted would bind to the WDR domain of the Parkinson’s disease target LRRK2, a domain with...

Topics

Open a Topic to create a Post that cites this publication.

Identifiers and source

Literature Corpus work: 3da77fa5-cb34-55ef-8d09-6e4a58403b23
DOI: 10.1101/2024.07.18.603797

Open publication

Related research

Semantic proximity does not establish scientific evidence.

Click a neighbor to travelStep 1 · 12 closest

CACHE Challenge #1: targeting the WDR domain of LRRK2, a Parkinson’s Disease associated proteinDOI 10.1101/2024.07.18.603797Read

<i>In silico</i> evolution of protein binders with deep learning models for structure prediction and sequence designSemantic proximity Read

Accurate <i>de novo</i> design of high-affinity protein binding macrocycles using deep learningSemantic proximity Read

BoltzProt-1: Towards Efficient De Novo Binder Design with Good DevelopabilitySemantic proximity Read

Discovery of potent and selective LRRK2 inhibitors with preserved activity against the G2019S mutant via multi-stage virtual screening.Semantic proximity Read

Multi-method computational evaluation of the inhibitors against leucine-rich repeat kinase 2 G2019S mutant for Parkinson's diseaseSemantic proximity Read

Multi-method computational evaluation of the inhibitors against leucine-rich repeat kinase 2 G2019S mutant for Parkinson's disease.Semantic proximity Read

Robust de novo design of protein binding proteins from target structural information aloneSemantic proximity Read

Targeting Dual-Impact FBXO7 Mutants Implicated in Parkinson’s Disease and Cancer: An Integrated Approach Using Density Functional Theory, Molecular Docking, and Molecular DynamicsSemantic proximity Read

Discovery of a first-in-class small molecule ligand for WDR91 using DNA-encoded chemical library selection followed by machine learningSemantic proximity Read

Linobectide: a mathematical-chemistry modified black-hole algorithmic framework for ORF1p inhibitor designSemantic proximity Read

Computational Druggability Assessment of Mitochondrial Targets: Structure-Function Constraints and Binding Site CharacterizationSemantic proximity Read

Identification of LRRK2 Inhibitors through Computational Drug Repurposing.Semantic proximity Read