sbvs

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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

UpdatedMar 16, 2025
HTML

DrugBud-Suite /DockM8

Star39

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

UpdatedFeb 3, 2025
Jupyter Notebook

UnixJunkie /elekit2

Star5

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

UpdatedNov 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

UpdatedDec 3, 2020
Python

volkamerlab /MolDockLab

Star4

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