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:
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chemrxiv: 10.26434/chemrxiv-2022-cw2kq
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xvg datasets: 10.5281/zenodo.5904110, 10.5281/zenodo.5906019, 10.5281/zenodo.5906110, 10.5281/zenodo.5906262, 10.5281/zenodo.5906805