Showing 1 - 20 results of 3,539 for search '(( ((algorithm python) OR (algorithm blood)) function ) OR ( algorithm design function ))', query time: 0.61s Refine Results
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    Python implementation of the Trajectory Adaptive Multilevel Sampling algorithm for rare events and improvements by Pascal Wang (10130612)

    Published 2021
    “…<div>This directory contains Python 3 scripts implementing the Trajectory Adaptive Multilevel Sampling algorithm (TAMS), a variant of Adaptive Multilevel Splitting (AMS), for the study of rare events. …”
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    Python-Based Algorithm for Estimating NRTL Model Parameters with UNIFAC Model Simulation Results by Se-Hee Jo (20554623)

    Published 2025
    “…This algorithm conducts a series of procedures: (1) fragmentation of the molecules into functional groups from SMILES, (2) calculation of activity coefficients under predetermined temperature and mole fraction conditions by employing universal quasi-chemical functional group activity coefficient (UNIFAC) model, and (3) regression of NRTL model parameters by employing UNIFAC model simulation results in the differential evolution algorithm (DEA) and Nelder–Mead method (NMM). …”
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    The Blood–Brain Barrier (BBB) Score by Mayuri Gupta (1886839)

    Published 2019
    “…Understanding the BBB interaction with drug molecules based on physicochemical property space can guide effective and efficient drug design. An algorithm, designated “BBB Score”, composed of stepwise and polynomial piecewise functions, is herein proposed for predicting BBB penetration based on five physicochemical descriptors: number of aromatic rings, heavy atoms, MWHBN (a descriptor comprising molecular weight, hydrogen bond donor, and hydrogen bond acceptors), topological polar surface area, and pKa. …”
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    The Blood–Brain Barrier (BBB) Score by Mayuri Gupta (1886839)

    Published 2019
    “…Understanding the BBB interaction with drug molecules based on physicochemical property space can guide effective and efficient drug design. An algorithm, designated “BBB Score”, composed of stepwise and polynomial piecewise functions, is herein proposed for predicting BBB penetration based on five physicochemical descriptors: number of aromatic rings, heavy atoms, MWHBN (a descriptor comprising molecular weight, hydrogen bond donor, and hydrogen bond acceptors), topological polar surface area, and pKa. …”
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    The Blood–Brain Barrier (BBB) Score by Mayuri Gupta (1886839)

    Published 2019
    “…Understanding the BBB interaction with drug molecules based on physicochemical property space can guide effective and efficient drug design. An algorithm, designated “BBB Score”, composed of stepwise and polynomial piecewise functions, is herein proposed for predicting BBB penetration based on five physicochemical descriptors: number of aromatic rings, heavy atoms, MWHBN (a descriptor comprising molecular weight, hydrogen bond donor, and hydrogen bond acceptors), topological polar surface area, and pKa. …”
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    Study Design. by Mai Shi (756927)

    Published 2024
    Subjects:
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    Performance as a function of the number of algorithm executions for the full-sized matrix design. by Jörg Felder (5848541)

    Published 2020
    “…<p>Performance as a function of the number of algorithm executions for the full-sized matrix design.…”
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