vanderkamp / enlighten2

Related projects: ⓘ

• williamdlees / AmberUtils
  Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods
  ☆19Updated 4 years ago
• kamerlinlab / KIF
  KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
  ☆23Updated 3 months ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 4 years ago
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆31Updated 9 months ago
• ParImmune / SINAPs
  ☆18Updated 2 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated 7 months ago
• docking-org / ChemInfTools
  A collection of small scripts and utilities that would otherwise float around in other repositories
  ☆12Updated 2 years ago
• JoaoRodrigues / openmm_scripts
  Collection of Python scripts to setup and run simulations with OpenMM
  ☆14Updated 4 years ago
• Gervasiolab / Gervasio-Protein-Dynamics
  A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery
  ☆10Updated 6 months ago
• otayfuroglu / deepQM
  ☆25Updated 3 months ago
• ci-lab-cz / easydock
  ☆35Updated last month
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆52Updated 2 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆39Updated 5 months ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆29Updated 4 months ago
• ambrishroy / LIGSIFT
  LIGSIFT: An open-source tool for ligand structural alignment and virtual screening
  ☆15Updated 6 years ago
• seekrcentral / seekr2
  Simulation-Enabled Estimation of Kinetic Rates - Version 2
  ☆27Updated last week
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆14Updated 10 months ago
• CBDD / pyMDmix
  ☆12Updated 9 months ago
• inpacdb / POAP
  Parallelized Open Babel & Autodock suite Pipeline
  ☆23Updated 6 years ago
• JecaTosovic / WaterNetworkAnalysis
  Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis
  ☆15Updated 2 weeks ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆42Updated 3 years ago
• mahendra-awale / medchem_moves
  ☆44Updated 3 years ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆28Updated 5 years ago
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆33Updated 3 years ago
• baoilleach / partialsmiles
  A validating SMILES parser, with support for incomplete SMILES
  ☆22Updated 2 years ago
• rinikerlab / mdfptools_old
  ☆19Updated this week
• HuiLiuCode / CaFE_Plugin
  a VMD plugin for binding affinity prediction using end-point free energy methods
  ☆27Updated 8 years ago
• ELELAB / pyinteraph2
  development repository for PyInteraph2
  ☆21Updated last year
• RPirie96 / RGMolSA
  ☆33Updated 6 months ago
• dlukauskis / funnel_maker
  Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.
  ☆13Updated last year