sbvs

There are 0 repository under sbvs topic.

• DrugBud-Suite / CADD_Vault

  chemistrycheminformaticschemoinformaticscomputational-chemistrycomputational-biologycomputational-physicscompchemdrug-discoverydrugsdrug-repurposingdrug-designprotein-ligand-interactionsvirtual-screeningmolecular-dynamicsmolecular-modelingmolecular-simulationsbvs
  Language:HTML 54
• DockM8

  DrugBud-Suite / DockM8

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

  cheminformaticscheminformatics-and-compchemcompchemcomputational-chemistrydockingdrug-designdrug-discoverymolecular-dockingmolecular-modelingprotein-ligand-interactionssbvsvirtual-screening
  Language:Jupyter Notebook 47

• UnixJunkie / elekit2

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

  electrostatic-potentialsimilarity-scoresbvsproteinligand
  Language:Python 5

• volkamerlab / MolDockLab

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

  molecular-dockingsbvsvirtual-screeningconsensus-docking
  Language:Jupyter Notebook 5

• UnixJunkie / ligprep

  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.

  dockingpost-processingsbvs
  Language:Python 4

• UnixJunkie / elekit

  EleKit measures the similarity of electrostatic potentials between a small molecule and a protein.

  electrostatic-potentialsimilarity-scoresbvsproteinligand
  Language:Python 3

• UnixJunkie / autodock-vina

  mirror of vina.scripps.edu/download v1.1.2

  dockingsbvsautodock-vinadocking-application
  Language:C++ 2

• UnixJunkie / SEED-mirror

  mirror of https://gitlab.com/CaflischLab/SEED

  dockingprotein-ligand-dockingsbvs
  Language:C++