sbvs

Here are 8 public repositories matching this topic...

DrugBud-Suite / CADD_Vault

chemistry cheminformatics molecular-dynamics computational-biology computational-chemistry molecular-simulation compchem computational-physics drug-discovery drug-repurposing drugs chemoinformatics drug-design protein-ligand-interactions virtual-screening molecular-modeling sbvs

Updated Mar 16, 2025
HTML

DrugBud-Suite / DockM8

Star

All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.

cheminformatics computational-chemistry compchem drug-discovery docking drug-design protein-ligand-interactions virtual-screening molecular-modeling molecular-docking sbvs cheminformatics-and-compchem

Updated Jul 5, 2026
Python

volkamerlab / MolDockLab

Star

MolDockLab is a data-driven workflow developed to identify the best balanced consensus Structure-Based Virtual Screening (SBVS) workflow for a target of interest.

virtual-screening molecular-docking sbvs consensus-docking

Updated Jul 28, 2026
Jupyter Notebook

UnixJunkie / elekit2

Star

EleKit2 computes the electrostatic complementarity between a docked ligand and its protein receptor

protein similarity-score ligand electrostatic-potential sbvs

Updated Nov 27, 2019
Python

LigGrep is a program for identifying docked poses that participate in user-specified receptor/ligand interactions. It evaluates each docked pose and outputs the names of the compounds with poses that pass all filters.

docking post-processing sbvs