Protein-peptide dockingwith a rational and accurate diffusion generative model Protein-peptide docking is a critical computational technique used to predict how peptides bind to proteins. This process is fundamental to understanding a vast array of biological processes, including cellular signaling, immune responses, and drug discovery作者：T Abdullah·2018—It is a local protein-peptide docking-based tool thatrefines protein-peptide complex structuresusing the Monte Carlo minimization approach.. Accurately modeling these interactions allows researchers to elucidate molecular mechanisms, identify potential therapeutic targets, and design novel peptides with specific binding properties. The field of protein-peptide docking is continually evolving, with new methods and tools emerging to improve accuracy, speed, and the ability to handle the inherent complexities of peptide flexibility.
Peptides, unlike smaller molecules, possess a higher degree of flexibility due to their longer chains and the absence of rigid ring structures. This intrinsic flexibility presents a significant challenge for docking algorithmsThe protein-peptide docking examplemakes use of the knowledge of the binding site on the proteinto guide the docking.. The vast conformational space that a peptide can explore means that predicting its bound state with a protein requires sophisticated approaches.作者：M Ciemny·2018·被引用次数：357—In this review, we provide an overview ofprotein-peptide docking methodsand outline their capabilities, limitations, and applications in structure-based drug ... Traditional protein-protein docking methods often need adaptation to account for this enhanced flexibility. Furthermore, identifying the correct binding site on the protein surface, especially in "blind docking" scenarios where no prior knowledge of the interaction site is available, adds another layer of complexity.Protein-Peptide docking
Numerous computational docking algorithms and servers have been developed to address the challenges of protein-peptide interactionsThe protein-peptide docking examplemakes use of the knowledge of the binding site on the proteinto guide the docking.. These tools vary in their approaches, computational demands, and the level of accuracy they achieve.
* HADDOCK (High Ambiguity Driven protein-protein DOCKing): While originally designed for protein-protein interactions, HADDOCK has been extended to support peptide docking. It utilizes information-driven, flexible docking strategies to model biomolecular complexes. For peptide docking, HADDOCK can leverage knowledge of the binding site on the protein to guide the process.
* CABS-dock: This server treats the peptide backbone as fully flexible, while limiting the flexibility of the receptor protein to near-native backbone fluctuations. This approach aims to balance the need to account for peptide flexibility with computational efficiency.2025年3月7日—We assessed the ESMFold language model, originally designed for protein structure prediction, for its effectiveness inprotein–peptide docking.
* HPEPDOCK: A novel web server specifically designed for blind protein-peptide docking.作者：X Xu·2018·被引用次数：101—The MDockPeP Serverprovides a useful and efficient means to produce models of protein-peptide complexesvia a user-friendly web interface. The server can be ... It employs a hierarchical algorithm that avoids lengthy simulations by focusing on structural motifs to map the receptor surface.
* MDockPeP: This online web server provides an efficient means to predict protein-peptide complexesProtein–Peptide Docking with ESMFold Language Model. It can be used for docking a receptor protein against a peptide ligand and is publicly available for users作者：M Trellet·2013·被引用次数：215—We present here anensemble, flexible protein-peptide docking protocolthat combines conformational selection and induced fit mechanisms..
* RAPiDock: This method has demonstrated excellent accuracy and high speed in predicting protein-peptide docking patterns. It represents a significant advancement in achieving robust docking results.
* pepATTRACT: This protocol offers blind, proteome-wide peptide-protein docking without requiring prior knowledge of the binding site.作者：T Abdullah·2018—It is a local protein-peptide docking-based tool thatrefines protein-peptide complex structuresusing the Monte Carlo minimization approach. It is designed for large-scale screening applicationsProtein-peptide docking - HADDOCK3 User Manual.
* AlphaFold-Multimer: While primarily known for protein structure prediction, AlphaFold-Multimer has shown promise in predicting the structure of peptide-protein complexes with acceptable quality, indicating the growing influence of deep learning in this domain.
* ESMFold Language Model: Recent research has explored the effectiveness of language models like ESMFold, originally developed for protein structure prediction, for protein-peptide docking tasks.作者：M Trellet·2013·被引用次数：215—We present here anensemble, flexible protein-peptide docking protocolthat combines conformational selection and induced fit mechanisms.
These tools often employ different strategies, ranging from rigid body docking to more sophisticated flexible docking protocols that incorporate conformational selection and induced fit mechanismsProtein–peptide docking with a rational and accurate .... Some methods also leverage molecular dynamics (MD) simulations for scoring and refinement of predicted complexes.
The ability to accurately predict protein-peptide complexes has broad applications across various scientific disciplines. In drug discovery, it aids in identifying peptides that can inhibit protein-protein interactions or modulate protein function, leading to the development of peptide-based therapeutics. It is also crucial for understanding the mechanisms of peptide hormones, toxins, and antimicrobial peptides.
The field is continuously advancing with the integration of machine learning and artificial intelligence. Neural networks and language models are being harnessed to improve prediction accuracy and efficiency. Furthermore, the development of more robust and user-friendly web servers and pipelines aims to make these powerful computational tools accessible to a wider range of researchers. As computational power increases and algorithms become more refined, protein-peptide docking will undoubtedly play an even more significant role in unraveling the complexities of biological systems and driving innovation in medicine and biotechnology.
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