Physics-Informed Bayesian Optimization for Conformational Ensemble Augmentation

Physics-Informed Bayesian Optimization for Conformational Ensemble Augmentation

Conformational search is a key part of reaction modeling, molecular docking, and other fields of computational chemistry, where it is important to take molecules’ flexibility into account. However, modern conformational search approaches provide no guarantee that they did not miss any important conf...

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Bibliographic Details
Main Author: Ivan A. Bespalov (21491561) (author)
Other Authors: Nikolai V. Krivoshchapov (9234734) (author), Alexey A. Lisov (14600288) (author), Vasiliy A. Chaliy (19851505) (author), Michael G. Medvedev (3589598) (author)
Published: 2025
Subjects:
Biophysics
Biochemistry
Biotechnology
Sociology
Computational Biology
Biological Sciences not elsewhere classified
Chemical Sciences not elsewhere classified
Physical Sciences not elsewhere classified
Information Systems not elsewhere classified
novel acquisition function
locating missing conformers
increased conformer diversity
identifying missing conformations
employs bayesian optimization
biologically relevant molecules
bayesian optimization algorithm
based kernel function
informed bayesian optimization
conformational ensemble augmentation
informed torsion
existing ensemble
test set
reaction modeling
molecular docking
key part
computational chemistry
broad importance
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