Scripts developed to compute:

• the dataset based on the CHEMBL database
• MD and docking using Schrodinger v.2017-3
• descriptors for ligands and binding sites during a MD

• Python 2.7.X
• RDKIT for python 2.7 (package python-rdkit) with rdkit-data
• python-pip, version for python 2.7
• pydpi (https://pypi.org/project/pydpi/), $pip install pydpi
• scipy (https://pypi.org/project/scipy/), $pip install scipy
• molvs (https://pypi.org/project/MolVS/), $pip install molVS
• Pillow (https://docs.plone.org/3/en/develop/plone/images/pil.html), $pip install pillow
• Schrodinger (>2018-4): Glide and GDescmond module
• open babel
• molconvert
• TMalign

• add dataset in the github repertory
  • protein prepared
  • dataset cleaned from ChEMBL
  • Pose in XP mode

• 3-30-20: upload scripts on github and cleaning
• 4-8-20: clean scripts to extract data from the CHEMBL
• 4-12-20: add analysis of ChEMBL dataset