A. Kloczkowski

AI Accelerated Chemical Screening Integrates ChemBERTa to Identify Repositionable CASP4 Inhibitors via MD Simulations and MM/PBSA Analysis

This study employed an integrated ligand-based virtual screening pipeline to identify potential CASP4 inhibitors from the DrugBank database, leveraging docking-score prioritization, SMILES-derived ChemBERTa embeddings, and key physicochemical descriptors. Building on this foundation, the workflow incorporated virtual...

Prediction of the Phenotype of Human Missense Mutations with an Ensemble of Deep Neural Networks.

Development of metal-free one-pot sequential synthesis of carbazolyl-thiazolidinones as anti-leukemic agents with potential β-catenin/c-MYC pathway modulation: from synthesis to in vitro and in silico profiling.

The developed metal-free synthesis provided a sustainable route to bioactive carbazolyl-thiazolidinones, and derivatives 4e, 4i, 4j, 4o could be promising leads for targeting Wnt/β-catenin/c-MYC signaling in leukemia.

The Advantages of AI for Computational Protein Studies and Looking Ahead at the Next Challenges: Single Structures Are Not Enough.

Addressing and predicting ligand-binding sites in protein structures, as well as the prediction of reliable structures of proteins interacting with other proteins, will be pivotal for fully details of structural mechanisms and dynamics.