Alternatives and similar repositories for pyMDmix

Users that are interested in pyMDmix are comparing it to the libraries listed below

• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆55Updated 3 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆36Updated last year
• RPirie96 / RGMolSA
  ☆35Updated last year
• JoaoRodrigues / openmm_scripts
  Collection of Python scripts to setup and run simulations with OpenMM
  ☆17Updated 5 years ago
• healx / lig3dlens
  ☆55Updated last week
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• 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.
  ☆53Updated 6 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆82Updated 9 months ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆45Updated 4 years ago
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated 3 weeks ago
• otayfuroglu / deepQM
  ☆28Updated 5 months ago
• rinikerlab / reeds
  This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…
  ☆32Updated 4 months ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆33Updated last year
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆50Updated 5 months ago
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 3 years ago
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• wolberlab / pyrod
  PyRod - Tracing water molecules in molecular dynamics simulations
  ☆50Updated 4 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• qusers / qligfep
  ☆53Updated 3 months ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆28Updated 10 months ago
• weitse-hsu / REMD_analysis
  A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations
  ☆12Updated 2 years ago
• MobleyLab / alchemical-setup
  ☆16Updated 8 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated 2 years ago
• callumjd / AMBER-Umbrella_COM_restraint_tutorial
  Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane
  ☆37Updated 2 years ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆31Updated 6 years ago
• PatWalters / practicalcheminformatics
  ☆27Updated 4 years ago