7/ 🎯 In summary, jamdock-suite is a modular, flexible, and efficient virtual screening tool, ideal for early drug discovery and repurposing, for both beginners and experts.

Give it a try and accelerate your virtual screening projects!

#virtualscreening #docking #drugdiscovery

6/ jamrank

📊jamrank provides 2 modes for analyzing results:

🔹A fast mode that outputs best affinities, ZINC links, and compound IDs.
🔹A detailed mode that additionally computes a similarity score among poses, MW, number of modes, and generates a comprehensive summary.

5/ jamqvina and jamresume

⚙️jamqvina automates the setup and execution of docking jobs with QuickVina 2, including parameter configuration and time estimation.

💤An unexpected stop, a planned break? Don't worry, jamresume enables the resumption of interrupted docking jobs.

4 / jamreceptor

🧬jamreceptor prepares receptor structures (in PDB format) by converting them to PDBQT, identifying binding pockets, and generating grid box configuration files.

3 / jamlib

📚jamlib automatically generates compound libraries in PDBQT format, including FDA-approved drugs and custom libraries of purchasable compounds, ready for use with tools like QuickVina 2.

2/ For full step-by-step instructions, check out our newly published
@cp-starprotocols.bsky.social
article:

star-protocols.cell.com/protocols/4574

Below is a brief overview of the 5 programs included in the suite.👇

1/ With jamdock-suite, you can automate every major step of virtual screening in a local environment:

🔹 Compound library generation
🔹 Receptor preparation
🔹 Vina docking
🔹 Resuming interrupted runs
🔹 Ranking and analyzing hits

💻 Works on Windows 10/11, Linux, and macOS.