AIMC Topic: Proteolysis Targeting Chimera

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How Feasible Is Docking of PROTACs to POI-E3L Complexes? Testing Physics-Based and ML-Based Docking Tools.

Journal of chemical information and modeling Nov 12, 2025
Targeted protein degradation (TPD) is an innovative drug discovery approach that leverages small molecules to induce proximity between a protein of interest (POI) and an E3 ubiquitin ligase (E3L) for selective degradation. Among TPD modalities, prote...
Machine Learning Molecular Docking Simulation Drug Discovery Protein Binding Feasibility Studies Ubiquitin-Protein Ligases Proteolysis Proteolysis Targeting Chimera
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PROTACable Is an Integrative Computational Pipeline of 3-D Modeling and Deep Learning To Automate the De Novo Design of PROTACs.

Journal of chemical information and modeling Mar 19, 2024
Proteolysis-targeting chimeras (PROTACs) that engage two biological targets at once are a promising technology in degrading clinically relevant protein targets. Since factors that influence the biological activities of PROTACs are more complex than t...
Drug Design Deep Learning Models, Molecular Ubiquitin-Protein Ligases Proteolysis Proteolysis Targeting Chimera
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Applications and prospects of cryo-EM in drug discovery.

Military Medical Research Mar 6, 2023
Drug discovery is a crucial part of human healthcare and has dramatically benefited human lifespan and life quality in recent centuries, however, it is usually time- and effort-consuming. Structural biology has been demonstrated as a powerful tool to...
Humans Artificial Intelligence Quality of Life Drug Discovery Cryoelectron Microscopy Proteolysis Targeting Chimera
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ET-PROTACs: modeling ternary complex interactions using cross-modal learning and ternary attention for accurate PROTAC-induced degradation prediction.

Briefings in bioinformatics Nov 22, 2024
MOTIVATION: Accurately predicting the degradation capabilities of proteolysis-targeting chimeras (PROTACs) for given target proteins and E3 ligases is important for PROTAC design. The distinctive ternary structure of PROTACs presents a challenge to t...
Humans Neural Networks, Computer Proteins Ubiquitin-Protein Ligases Proteolysis Proteolysis Targeting Chimera
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DiffPROTACs is a deep learning-based generator for proteolysis targeting chimeras.

Briefings in bioinformatics Jul 25, 2024
PROteolysis TArgeting Chimeras (PROTACs) has recently emerged as a promising technology. However, the design of rational PROTACs, especially the linker component, remains challenging due to the absence of structure-activity relationships and experime...
Drug Design Deep Learning Ligands Proteolysis Proteolysis Targeting Chimera
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