Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pubs.acs.org/doi/10.1021/acs.jcim.1c00889
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Oct 3, 2022 - Python
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active-sites
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Code for paper titled, "BSite-pro: A Novel Approach for Binding Site Prediction in Protein Sequences".
machine-learning bioinformatics random-forest classification publication-data protein-sequences extract-features binding-sites publication-code active-sites conserved-sites
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Feb 18, 2020 - Python
Predicting allosteric and active site residues in proteins with machine learning and protein sequence, structure and dynamics features
machine-learning protein-dynamics random-forest-classifier allosteric-site active-sites elastic-network-models
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Aug 5, 2021 - MATLAB
Searching for motifs / side chain constellations in a proteins structure
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Feb 3, 2025 - Python
Molecular docking is one of the molecular modeling methods that predicts the preferred orientation of one molecule (ligand) to another (receptor) when bound to each other to form a stable complex (lowest energy state).
bioinformatics biology structural-biology protein mbp receptor ligand autodock escherichia-coli structural-analysis molecular-docking computer-graphics-algorithms active-sites blind-docking receptor-ligand-interaction d-ribose
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Aug 26, 2023
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