Alternatives and similar repositories for MolecularDocking

Users that are interested in MolecularDocking are comparing it to the libraries listed below

• porekhov / CG_probeMD
  a pipeline for running MD simulations in the presence of probe molecules for druggability assessment
  ☆12Updated last month
• mabdelmaksoud53 / Colab_NAMD_Suite
  Welcome to Colab_NAMD_suit, your gateway to running MD simulations!
  ☆17Updated last year
• bio-hpc / metascreener
  Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.
  ☆28Updated last month
• meister-paul-j / Basic-Cheminformatics-Pipeline
  Going through a setting up a basic cheminformatics pipeline for the target EGFR
  ☆19Updated 9 months ago
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆46Updated 2 months ago
• CJ438837 / libraryPDB
  ☆42Updated 3 weeks ago
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆53Updated 3 weeks ago
• mabdelmaksoud53 / AutoDock-Notebooks
  Cloud-based molecular docking for everyone
  ☆12Updated last year
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆26Updated 8 months ago
• molecularmodelingsection / SuMD
  Python code to run Supervised Molecular Dynamics (SuMD) simulations
  ☆16Updated last year
• dfhahn / protein-ligand-benchmark-analysis
  ☆22Updated 2 years ago
• srijitseal / hermessmiles
  A tool to compare two CSV files of SMILES strings, find overlapping compounds by InChIKey prefix, and generate an HTML visualization of …
  ☆16Updated 9 months ago
• APAJanssen / KinaseDocker2
  A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction
  ☆12Updated last year
• czodrowskilab / VSFlow
  ☆101Updated 10 months ago
• pritampanda15 / PandaMap
  Ligand-Protein Interaction Mapping
  ☆71Updated 8 months ago
• tubiana / protocolGromacs
  Automatic gromacs protocol from preparation to production with ligand parametrization through
  ☆78Updated 9 months ago
• tlint101 / pharmacophore-toolkit
  Generate Simple Pharmacophore Models with RDKit
  ☆41Updated 2 weeks ago
• jamesgleave / Deep-Docking-NonAutomated
  ☆52Updated 3 years ago
• ullahsamee / PyMOLfold
  Plugin for folding sequences directly in PyMOL
  ☆27Updated 5 months ago
• paiardin / DockingPie
  A Consensus Docking Plugin for PyMOL
  ☆79Updated last year
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆25Updated 3 years ago
• meyresearch / BALM
  Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models
  ☆34Updated last year
• QVina / QVina.github.io
  The code for the QuickVina homepage.
  ☆36Updated 3 years ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆57Updated last week
• karagol-taner / Molecular-Dynamics-on-AWS-and-Cloud-Computing
  Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services
  ☆23Updated 3 months ago
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆34Updated 2 years ago
• wells-wood-research / drMD
  Molecular Dynamics for Experimentalists
  ☆65Updated 2 months ago
• mqcomplab / bblean
  BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries
  ☆97Updated this week
• PKUGaoGroup / DSDPFlex
  DSDPFlex: Flexible-Receptor Docking with GPU Acceleration
  ☆23Updated 3 weeks ago
• Muzatheking12 / PoseidonQ
  AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps
  ☆20Updated 2 months ago