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Benchmark set for absolute binding free energy calculations of fragment optimisations

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Absolute binding free energy fragment optimisation benchmark

This repository provides various scripts, input files, and results from the fragment optimisation benchmark originall described in: "Evaluating the use of absolute binding free energy in the fragment optimization process"

Authors: Irfan Alibay, Aniket Mangakar, Daniel Seeliger, Philip Biggin

Associated DOIS:

  • chemrxiv: 10.26434/chemrxiv-2022-cw2kq

  • xvg datasets: 10.5281/zenodo.5904110, 10.5281/zenodo.5906019, 10.5281/zenodo.5906110, 10.5281/zenodo.5906262, 10.5281/zenodo.5906805

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Benchmark set for absolute binding free energy calculations of fragment optimisations

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1.0.0: Initial release Latest
Jan 28, 2022

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