AIMC Topic: Allosteric Site

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Deep Learning-Guided Discovery of Celestolide as a Natural Allosteric Inhibitor Targeting CYP51 and Its Application in Strawberry Preservation.

Journal of agricultural and food chemistry
Most CYP51 inhibitors act competitively and are prone to resistance, whereas allosteric inhibitors hold promise but are difficult to develop. In this study, we employed the neural relational inference framework alongside the Gaussian network-based de...

DeepAllo: allosteric site prediction using protein language model (pLM) with multitask learning.

Bioinformatics (Oxford, England)
MOTIVATION: Allostery, the process by which binding at one site perturbs a distant site, is being rendered as a key focus in the field of drug development with its substantial impact on protein function. The identification of allosteric pockets (site...

ASD2023: towards the integrating landscapes of allosteric knowledgebase.

Nucleic acids research
Allosteric regulation, induced by perturbations at an allosteric site topographically distinct from the orthosteric site, is one of the most direct and efficient ways to fine-tune macromolecular function. The Allosteric Database (ASD; accessible onli...

DeepAlloDriver: a deep learning-based strategy to predict cancer driver mutations.

Nucleic acids research
Driver mutations can contribute to the initial processes of cancer, and their identification is crucial for understanding tumorigenesis as well as for molecular drug discovery and development. Allostery regulates protein function away from the functi...