Gerhard Wolber

Assessing State-Specific Accuracy of Cofolding Models for Kinases and GPCRs

The paper evaluates cofolding models for kinases and GPCRs, finding that ligand accuracy often decouples from overall conformational state recovery, with implications for drug design.

The Kifc3 Motor Protein Controls Centrosomal Factor Cep192 in Ontogenic Coordination of Megakaryocyte Development

This study identifies Kifc3 as a regulator of megakaryocyte development by controlling Cep192, enhancing morphogenesis and thrombopoiesis in neonatal cells.

Dynamic pharmacophores unveil binding mode ensembles for classical partial agonists at the M2 receptor

This study uses dynamic pharmacophores to analyze binding mode ensembles of M2 receptor partial agonists and shows correlations between ligand efficacy and spatial distribution of lipophilic contacts.

Structure-Based Virtual Screening Identifies TREM2-Targeted Small Molecules that Enhance Microglial Phagocytosis

This paper identifies a small molecule TREM2 modulator, EN020, that enhances microglial phagocytosis better than a known agonist.

Virtual Screening-Guided Discovery of Small Molecule CHI3L1 Inhibitors with Functional Activity in Glioblastoma Spheroids

This study identifies two small molecule CHI3L1 inhibitors using virtual screening and validates their activity in glioblastoma spheroids.

MDPath: Unraveling Allosteric Communication Paths of Drug Targets through Molecular Dynamics Simulations

MDPath identifies allosteric communication paths in proteins using molecular dynamics simulations, revealing ligand-specific effects in GPCRs and kinases.

Targeting the CAPON-NOS Axis: A Computational Strategy for Small Molecule Modulator Discovery

This paper identifies two small-molecule hits targeting the nNOS/CAPON interface using virtual screening and introduces computational tools for structure-based drug discovery.

Small Molecule-Based Blockade of CD28 Suppresses T Cell Costimulation Across Cellular and Mucosal Co-culture Models

This paper identifies a novel druggable site on CD28 and discovers 22VS, a small molecule inhibitor that suppresses T cell activation in co-culture models, with favorable pharmacokinetic properties.

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

The paper evaluates computational hit-finding methods for targeting the WDR domain of LRRK2, a Parkinson's disease protein, finding that diverse strategies yielded weakly potent compounds.

From Virtual Screens to Cellular Target Engagement: New Small Molecule Ligands for the Immune Checkpoint LAG-3

The paper identifies two small molecule ligands for LAG-3 through virtual screening and experimental validation, with one showing cellular target engagement.

Crystal structures of glycoprotein D of equine alphaherpesviruses reveal potential binding sites to the entry receptor MHC-I

The paper determines the crystal structures of EHV-1 and EHV-4 glycoprotein D (gD) and identifies key residues critical for binding to MHC-I, providing insights for antiviral drug and vaccine development.