protocaller / ProtoCaller

Related projects ⓘ

Alternatives and complementary repositories for ProtoCaller

• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• ci-lab-cz / streamd
  Automate MD associated calculations
  ☆35Updated this week
• ChemBioHTP / EnzyHTP
  EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
  ☆13Updated this week
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆22Updated last year
• czodrowskilab / VSFlow
  ☆85Updated last year
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆37Updated last year
• michellab / BioSimSpaceTutorials
  ☆25Updated 10 months ago
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆30Updated 2 weeks ago
• kamerlinlab / KIF
  KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
  ☆23Updated 5 months ago
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆18Updated 9 months ago
• otayfuroglu / deepQM
  ☆27Updated 5 months ago
• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆40Updated 5 months ago
• 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
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆46Updated last year
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated 7 months ago
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆33Updated 2 months ago
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆32Updated 11 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 2 years ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆41Updated this week
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆36Updated last year
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆30Updated 6 years ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆34Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆37Updated last year
• yabmtm / Free-Energy-Perturbation-FEP
  Scripts for running alchemical, free-energy perturbation simulations using Gromacs
  ☆13Updated 6 years ago
• healx / lig3dlens
  ☆50Updated 4 months ago
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated 4 months ago
• intbio / gromacs_ff
  Trusted force field files for gromacs
  ☆40Updated 3 weeks ago
• JoaoRodrigues / openmm_scripts
  Collection of Python scripts to setup and run simulations with OpenMM
  ☆14Updated 4 years ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆27Updated 4 months ago