IFMlab / ChemFlow

Related projects ⓘ

Alternatives and complementary repositories for ChemFlow

• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆27Updated last month
• ci-lab-cz / streamd
  Automate MD associated calculations
  ☆35Updated this week
• RPirie96 / RGMolSA
  ☆33Updated 8 months ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆43Updated 3 years ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆41Updated this week
• czodrowskilab / VSFlow
  ☆85Updated last year
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated 10 months ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆22Updated last year
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆37Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆37Updated last year
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆27Updated 4 months ago
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆60Updated 3 weeks ago
• Gervasiolab / OpenBPMD
  ☆53Updated last year
• 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
• healx / lig3dlens
  ☆50Updated 4 months ago
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆46Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆71Updated last year
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆18Updated 9 months ago
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆33Updated 2 months 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
• michellab / BioSimSpaceTutorials
  ☆25Updated 10 months ago
• jp43 / DockBox
  Python package to facilitate the use of popular docking software
  ☆14Updated last year
• delemottelab / InfleCS-free-energy-clustering-tutorial
  Python tutorial for estimating and clustering free energy landscapes with InfleCS.
  ☆26Updated 2 years ago
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆70Updated 5 months 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
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆36Updated last year
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆43Updated 2 weeks ago
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆31Updated this week