Search alternatives:
protein optimization » process optimization (Expand Search), property optimization (Expand Search), routing optimization (Expand Search)
driven optimization » design optimization (Expand Search), guided optimization (Expand Search), dose optimization (Expand Search)
based protein » capsid protein (Expand Search), based proteomics (Expand Search)
lines based » lens based (Expand Search), genes based (Expand Search), lines used (Expand Search)
binary b » binary _ (Expand Search)
b driven » _ driven (Expand Search), i driven (Expand Search), β driven (Expand Search)
protein optimization » process optimization (Expand Search), property optimization (Expand Search), routing optimization (Expand Search)
driven optimization » design optimization (Expand Search), guided optimization (Expand Search), dose optimization (Expand Search)
based protein » capsid protein (Expand Search), based proteomics (Expand Search)
lines based » lens based (Expand Search), genes based (Expand Search), lines used (Expand Search)
binary b » binary _ (Expand Search)
b driven » _ driven (Expand Search), i driven (Expand Search), β driven (Expand Search)
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Distribution of Bound Conformations in Conformational Ensembles for X‑ray Ligands Predicted by the ANI-2X Machine Learning Potential
Published 2023“…In this study, we systematically studied the energy distribution of bioactive conformations of small molecular ligands in their conformational ensembles using ANI-2X, a machine learning potential, in conjunction with one of our recently developed geometry optimization algorithms, known as a conjugate gradient with backtracking line search (CG-BS). …”
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Distribution of Bound Conformations in Conformational Ensembles for X‑ray Ligands Predicted by the ANI-2X Machine Learning Potential
Published 2023“…In this study, we systematically studied the energy distribution of bioactive conformations of small molecular ligands in their conformational ensembles using ANI-2X, a machine learning potential, in conjunction with one of our recently developed geometry optimization algorithms, known as a conjugate gradient with backtracking line search (CG-BS). …”
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