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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Apr 27, 2026 - Python
protPheMut-based screening and molecular dynamics validation of distal allosteric mutations in RAS/MAPK/PI3K pathway proteins.
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Jul 1, 2026
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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