jaredsampson / pymolprobity

Related projects ⓘ

Alternatives and complementary repositories for pymolprobity

• xchem / fragalysis
  A repo for analysis of ensembles of protein-ligand complexes
  ☆29Updated last year
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆43Updated 3 years ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆30Updated 6 years ago
• czodrowskilab / VSFlow
  ☆85Updated last year
• choderalab / qmlify
  ☆41Updated 2 years ago
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆32Updated 11 months ago
• michellab / BioSimSpaceTutorials
  ☆25Updated 10 months ago
• williamdlees / AmberUtils
  Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods
  ☆19Updated 5 years ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆37Updated last year
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆35Updated 6 months ago
• ParkerdeWaal / AMBER-Maestro-lipid-tutorial
  Tutorial to build AMBER compatable protein+lipid systems
  ☆14Updated 7 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆71Updated last year
• JoaoRodrigues / openmm_scripts
  Collection of Python scripts to setup and run simulations with OpenMM
  ☆14Updated 4 years ago
• ci-lab-cz / easydock
  ☆37Updated 3 months ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆46Updated last year
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated 8 months ago
• HuiLiuCode / CaFE_Plugin
  a VMD plugin for binding affinity prediction using end-point free energy methods
  ☆27Updated 8 years ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• Gervasiolab / OpenBPMD
  ☆53Updated last year
• gph82 / mdciao
  mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data
  ☆30Updated last week
• wolberlab / pyrod
  PyRod - Tracing water molecules in molecular dynamics simulations
  ☆46Updated 3 years ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated last week
• PatWalters / TS
  Thompson Sampling
  ☆55Updated this week
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆32Updated 11 months ago
• otayfuroglu / deepQM
  ☆27Updated 5 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆60Updated last year
• HITS-MBM / conan
  Analysis of contacts in molecular dynamics trajectories
  ☆41Updated 5 years ago