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Predicting cryptic ligand binding sites based on normal modes guided conformational sampling.

Proteins Dec 5, 2020
To greatly expand the druggable genome, fast and accurate predictions of cryptic sites for small molecules binding in target proteins are in high demand. In this study, we have developed a fast and simple conformational sampling scheme guided by norm...
Humans Machine Learning Algorithms Reproducibility of Results SARS-CoV-2 ROC Curve Computational Biology Antigens, Neoplasm Interleukin-2 Models, Statistical Regression Analysis Area Under Curve Antigens, CD Molecular Dynamics Simulation Hepacivirus Ligands Elasticity Protein Conformation Receptors, Cytoplasmic and Nuclear Binding Sites Coronavirus 3C Proteases Coronavirus Papain-Like Proteases Karyopherins Protein Tyrosine Phosphatase, Non-Receptor Type 1 Exportin 1 Protein
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