Hey everyone, and welcome to this exciting video! Today, we're diving into the world of drug discovery and exploring a powerful tool called ZincPharmer. But before we jump in, let's understand the key players:

What are Pharmacophores? Imagine tiny puzzle pieces that represent essential features a drug molecule needs to bind to a specific target (like a protein ) in our body. These puzzle pieces are called pharmacophores, and they can be things like:

• Hydrophobic areas (think oil)
• Hydrogen bond donors and acceptors (like tiny magnets)
• Aromatic rings (fancy carbon structures)

Why are Pharmacophore Studies Important? Think of it like finding the perfect key to unlock a door. By understanding a protein's pharmacophore, scientists can design new drugs that fit perfectly and potentially treat diseases!

ZincPharmer to the Rescue! Now, ZincPharmer comes in! It's a free online tool 🆓 that helps us find existing molecules in a massive database that match a specific pharmacophore.

It's just a Pharmacophore searching tool. Not a Pharmacophore modelling tool

SPDBV (Swiss-PDBViewer): A Helping Hand This tool (https://spdbv.unil.ch/) lets us visualize and repair proteins and their ligands in 3D. It's great for understanding how a ligand interacts with the protein's target site. There are other visualization tools like PyMOL or Chimera, but SPDBV is a user-friendly option for beginners.

Get Ready to Unlock the Secrets of Drug Discovery! So, grab your virtual lab coat and let's explore the amazing world of pharmacophores and ZincPharmer! Let's Do Science

I would sugges to install python, to use this script to remove all hetroatoms and connect atoms directly. or else. you can use notepad to remove them manually. however would suggest using VS Code. Because its just better.

I would be using data from this paper: https://doi.org/10.3390%2Fmolecules25235501

In the filters tan, if you want you can ad filters to get focused results based on your experiment. But, here, I'm not doing it. As, I'm just getting a single result.

That's all for today..!

See you later.

BTW, you can get all these files from my github repository: https://github.com/raannakasturi/zincpharmer-tutorial