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methods optimization » lead optimization (Expand Search), model optimization (Expand Search), path optimization (Expand Search)
after optimization » based optimization (Expand Search), model optimization (Expand Search), path optimization (Expand Search)
library based » laboratory based (Expand Search)
based methods » mixed methods (Expand Search)
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A Practical Algorithm to Solve the Near-Congruence Problem for Rigid Molecules and Clusters
Published 2023“…The Fortran implementation of the algorithm is available as an open source library (https://github.com/qcuaeh/molalignlib) and is suitable to be used in global optimization methods for the identification of local minima or basins.…”
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Comparison of ranks for classification algorithms across performance metrics.
Published 2022Subjects: -
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Tradeoff between execution time and predictive performance for classification algorithms.
Published 2022Subjects: -
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RosettaAMRLD: A Reaction-Driven Approach for Structure-Based Drug Design from Combinatorial Libraries with Monte Carlo Metropolis Algorithms
Published 2025“…The Rosetta automated Monte Carlo reaction-based ligand design (RosettaAMRLD) integrates a Monte Carlo Metropolis (MCM) algorithm and reaction-driven molecule proposal to enhance structure-based <i>de novo</i> drug discovery. …”
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