jaredsampson / pymolprobity

Related projects: ⓘ

• xchem / fragalysis
  A repo for analysis of ensembles of protein-ligand complexes
  ☆28Updated 10 months ago
• czodrowskilab / VSFlow
  ☆82Updated last year
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆39Updated 5 months ago
• PatWalters / TS
  Thompson Sampling
  ☆49Updated 2 months ago
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆35Updated 4 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆61Updated last month
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆28Updated 5 years ago
• ParkerdeWaal / AMBER-Maestro-lipid-tutorial
  Tutorial to build AMBER compatable protein+lipid systems
  ☆14Updated 7 years ago
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆31Updated 9 months ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆42Updated 3 years ago
• JoaoRodrigues / openmm_scripts
  Collection of Python scripts to setup and run simulations with OpenMM
  ☆14Updated 4 years ago
• williamdlees / AmberUtils
  Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods
  ☆19Updated 4 years ago
• otayfuroglu / deepQM
  ☆25Updated 3 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆34Updated last year
• wolberlab / pyrod
  PyRod - Tracing water molecules in molecular dynamics simulations
  ☆46Updated 3 years ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆51Updated 3 years ago
• michellab / BioSimSpaceTutorials
  ☆25Updated 8 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆70Updated last year
• choderalab / qmlify
  ☆41Updated 2 years ago
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆58Updated last year
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆45Updated last year
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated 7 months ago
• chemalot / chemalot
  chemalot: a command-line cheminformatics open-source package
  ☆37Updated last year
• healx / lig3dlens
  ☆50Updated 2 months ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆36Updated this week
• isayevlab / pKa-ANI
  Accurate prediction of protein pKa with representation learning
  ☆40Updated 6 months ago
• durrantlab / gypsum_dl
  Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…
  ☆38Updated 4 months ago
• HuiLiuCode / CaFE_Plugin
  a VMD plugin for binding affinity prediction using end-point free energy methods
  ☆27Updated 8 years ago
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆17Updated 7 months ago
• gph82 / mdciao
  mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data
  ☆30Updated 2 weeks ago