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Supplemental Information

Figure S1

A flowchart of the DrugOn pipeline.

DOI: 10.7287/peerj.preprints.668v1/supp-1

Figure S2

The 5-HT1B-BRIL use case benchmark of DrugOn. Here is the 3D alignment of the qualifying molecules for the given receptor. A) The MOE result, B) The Schrödinger result and C) the DrugOn result.

DOI: 10.7287/peerj.preprints.668v1/supp-2

Figure S3

The PARN use case benchmark of DrugOn. Top: The 3D alignment of the qualifying molecules for the catalytic site of PARN. On the left is the MOE output while on the right is the DrugOn result. Bottom: The final 3D pharmacophore model for PARN. The MOE output is on the Left while the DrugOn 3D pharmacophore is on the right. The results are almost identical and have been confirmed in vitro by enzymatic biological assays.

DOI: 10.7287/peerj.preprints.668v1/supp-3

Results for the validation requested by the reviewers

This is the raw dataset of the validation requested by the reviewers

DOI: 10.7287/peerj.preprints.668v1/supp-6

Additional Information

Competing Interests

The authors declare they have no competing interests.

Author Contributions

Dimitrios Vlachakis conceived and designed the experiments, performed the experiments, analyzed the data, wrote the paper, prepared figures and/or tables, reviewed drafts of the paper.

Paraskevas Fakourelis performed the experiments, analyzed the data, wrote the paper, prepared figures and/or tables.

Christos Makris wrote the paper, reviewed drafts of the paper.

Sophia Kossida conceived and designed the experiments, wrote the paper, reviewed drafts of the paper.

Funding

This work was partially supported by (1) The BIOEXPLORE research project (BIOEXPLORE research project falls under the Operational Program “Education and Lifelong Learning” and it is co-financed by the European Social Fund (ESF) and National Resources), and by (2) the European Union (European Social Fund -ESF) and Greek national funds through the Operational Program "Education and Lifelong Learning" of the National Strategic Reference Framework (NSRF) - Research Funding Program: Τhales. Investing in knowledge society through the European Social Fund. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.


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