Introducing the Biomedical Engineering Chemical Toolkit 1.0

final_5f0e1446f112650014559bcf_143630.mp4

BME Chemical Toolkit 1.0

Short Version

https://www.dropbox.com/s/igc6n15vhpp18h8/out-4.ogv?dl=0

Created by Patrick Chirdon 2020

with the support of Dr.Douglas Goetz, Dr.Sumit Sharma, Dr.Colin Kruse, and Athena Ghiasi

at Ohio University

Requires Python

Spark

Java

Anaconda

Virtualbox

1.Test Pickle

Input the pickle name into the first box. The file must end in .pkl. Then input a list of smiles into the second box, click test pickle and then click submit. The output is a target probability.

2. Test H5

Type the name of the .h5 in the first box. Type a list of SMILES into the second box and click submit. The output is a probability.

3. Target Lookup

Type in the name of the protein target into the first box.

The output will be a CHEMBL ID. ie

C[C@@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=…