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Flexible CDOCKER: Hybrid Searching Algorithm and Scoring Function with Side Chain Conformational Entropy
Published 2021“…Here, we propose a new physics-based scoring function that includes both enthalpic and entropic contributions upon binding by considering the conformational variability of the flexible side chains within the ensemble of docked poses. …”
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Flexible CDOCKER: Hybrid Searching Algorithm and Scoring Function with Side Chain Conformational Entropy
Published 2021“…Here, we propose a new physics-based scoring function that includes both enthalpic and entropic contributions upon binding by considering the conformational variability of the flexible side chains within the ensemble of docked poses. …”
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Algorithmic assessment reveals functional implications of GABRD gene variants linked to idiopathic generalized epilepsy
Published 2024“…Subsequently, consensus variants predicted as pathogenic undergo further evaluation through a web server employing an algorithm based on structural homology. The resulting 11 variants are then validated using in silico tools that assess variant effects based on genetic and molecular data. …”
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NRPStransformer, an Accurate Adenylation Domain Specificity Prediction Algorithm for Genome Mining of Nonribosomal Peptides
Published 2025“…Leveraging the sequences within the flavodoxin-like subdomain, we developed a substrate specificity prediction algorithm using a protein language model, achieving 92% overall prediction accuracy for 43 frequently observed amino acids, significantly improving the prediction reliability. …”
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The algorithm is designed to identify patterns in the treatment dataset.
Published 2025“…<p>This process involves two key functions. First, from lines 1 to 8, the algorithm identifies amino acids that meet the occurrence threshold, starting with patterns of length 1. …”
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Data from: Structural and Functional Analysis of Multi-interface Domains
Published 2012“…This work applies graph theory and algorithms to discover fingerprints for the multiple interfaces of a domain and to establish associations between the interfaces and functions, based on a huge set of multi-interface proteins from PDB. …”
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Core genes were selected through PPI analysis based on three algorithms.
Published 2024“…<p>Among 46 DEGs whose expression significantly changed in A549 and BEAS-2B cell lines, the core genes were selected using three algorithms: MCC, MNC, and DEGREE. <b>(A)</b> The top 10 genes were prioritized using MCC analysis, which identifies the largest clique within the PPI network and selects the central proteins within the clique. …”
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“Integration and prediction” panel for CoV-human protein-protein interaction network.
Published 2020Subjects: -
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Development and Evaluation of GlycanDock: A Protein–Glycoligand Docking Refinement Algorithm in Rosetta
Published 2021“…In this work, we introduce <i>GlycanDock</i>, a residue-centric protein–glycoligand docking refinement algorithm developed within the Rosetta macromolecular modeling and design software suite. …”
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Development and Evaluation of GlycanDock: A Protein–Glycoligand Docking Refinement Algorithm in Rosetta
Published 2021“…In this work, we introduce <i>GlycanDock</i>, a residue-centric protein–glycoligand docking refinement algorithm developed within the Rosetta macromolecular modeling and design software suite. …”
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Development and Evaluation of GlycanDock: A Protein–Glycoligand Docking Refinement Algorithm in Rosetta
Published 2021“…In this work, we introduce <i>GlycanDock</i>, a residue-centric protein–glycoligand docking refinement algorithm developed within the Rosetta macromolecular modeling and design software suite. …”
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Development and Evaluation of GlycanDock: A Protein–Glycoligand Docking Refinement Algorithm in Rosetta
Published 2021“…In this work, we introduce <i>GlycanDock</i>, a residue-centric protein–glycoligand docking refinement algorithm developed within the Rosetta macromolecular modeling and design software suite. …”