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process optimization » model optimization (Expand Search)
complex optimization » convex optimization (Expand Search), whale optimization (Expand Search), wolf optimization (Expand Search)
simple process » single process (Expand Search), complex process (Expand Search), sample processing (Expand Search)
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less based » lens based (Expand Search), lemos based (Expand Search), degs based (Expand Search)
process optimization » model optimization (Expand Search)
complex optimization » convex optimization (Expand Search), whale optimization (Expand Search), wolf optimization (Expand Search)
simple process » single process (Expand Search), complex process (Expand Search), sample processing (Expand Search)
binary simple » binary image (Expand Search), binary people (Expand Search)
based complex » layer complex (Expand Search)
less based » lens based (Expand Search), lemos based (Expand Search), degs based (Expand Search)
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Comprehensive, Open-Source, and Automated Workflow for Multisite λ‑Dynamics in Lead Optimization
Published 2024“…To address this challenge, we developed a comprehensive, open-source, and automated workflow for MSLD calculations based on the BLaDE dynamics engine. This workflow incorporates the Ligand Internal and Cartesian coordinate reconstruction-based alignment algorithm (LIC-align) and an optimized maximum common substructure (MCS) search algorithm to accurately generate MSLD multiple topologies with ideal perturbation patterns. …”
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