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I am happy to accept this reviewed manuscript for publication, which incorporated replies to all questions raised by the referees and references to additional supporting data for better reproducibility of the results.
[# PeerJ Staff Note - this decision was reviewed and approved by Jun Chen, a PeerJ Section Editor covering this Section #]
I agree with the comments by the referees and want to highlight additionally that it is particularly important that all required additional supporting material and information (e.g. force field parameters / input / output geometries and data / docking settings etc) will be provided with the revised manuscript to ensure full reproducibility of the results. Ideally this will be provided via an online repository (including DOI reference to be put into the manuscript), but simple parameter and coordinate files can also (additionally) be provided in pdf format
no comment
no comment
no comment
The text is written clearly and god to understand. Nevertheless, it should be checked to remove several typos and grammatical issues.
References are fine
Article structure is good. The format of Table 2 should be checked carefully. In caption of Figure 1, the second b) should read c).
At least the coordinates of the docked complexes should be available. I don't know about the journal's policy concerning input/output files for the other simulation techniques applied.
The workflow presented/applied to address the scientific question is clearly presented and state-of-the-art. All methord used are appropriate.
The scientific question is clearly defined.
As their general result, the authors present a series of new ROCK1 inhibitor candidates with promising properties. As in every drug discovery project, the ultimate proof will be experimental verification.
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