How to Fix Broken Vina Docked Output in DS Visualizer: A Step-by-Step Guide
Molecular docking is a crucial method in computational drug discovery, allowing researchers…
DockingAnalyzer.py: A New Python script to Identify Ligand Binding in Protein Pockets.
High-throughput virtual screening (HTVS) is a pivotal technique in drug discovery that…
vs_interaction_analysis.py: Python script to perform post-virtual screening analysis
Analyzing the results of virtual screening (VS) performed with Autodock Vina can…
vs_analysis_compound.py: Python script to search for binding affinities based on compound names.
Previously, we have provided the vs_analysis.py script to analyze virtual screening (VS)…
How to download files from an FTP server using Python?
In this article, we provide a simple Python script to download files…
smitostr.py: Python script to convert SMILES to structures.
As mentioned in some of our previous articles, RDKit provides a wide…
How to calculate drug-likeness using RDKit?
RDKit allows performing multiple functions on chemical compounds. One is the quantitative…
sdftosmi.py: Convert multiple ligands/compounds in SDF format to SMILES.
You can obtain SMILES of multiple compounds or ligands in an SDF…
tanimoto_similarities.py: A Python script to calculate Tanimoto similarities of multiple compounds using RDKit.
RDKit is a very nice cheminformatics software. It allows us to perform…
dssp_parser: A new Python package to extract helices from DSSP files.
A new Python package named 'dssp_parser' is developed to parse DSSP files.…
How to calculate center of mass of a protein structure using Python script?
Here is a Python script that helps you calculate the center of…
How to sort binding affinities based on a cutoff using vs_analysis.py script?
Previously, we have provided a Python script (vs_analysis.py) to analyze the virtual…
sminalog_analysis.py – A new Python script to fetch top binding affinities from SMINA log file
In one of our previous posts, we provided a Python script for…
Video Tutorial: How to use vs_analysis Python script for virtual screening result analysis of Autodock Vina?
This is a demonstration video of our previously mentioned Python script (vs_analysis.py)…
vs_Analysis.py: A Python Script to Analyze Virtual Screening Results of Autodock Vina
The output files obtained as a result of virtual screening (VS) using…
How to search for a specific character in a file using Python?
In this article, a simple python script is provided that can be…