Alternatives and similar repositories for Dock-MD-FEP:

Users that are interested in Dock-MD-FEP are comparing it to the libraries listed below

• Gervasiolab / OpenBPMD
  ☆55Updated last year
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆18Updated last year
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆54Updated this week
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated 7 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆44Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆44Updated last year
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆22Updated 2 weeks ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆43Updated 2 weeks ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆23Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆60Updated last month
• 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.
  ☆46Updated 3 months ago
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆57Updated last year
• dooo12332 / AlphaTraj
  Pocket dynamics analysis tool
  ☆12Updated last month
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• karanicolaslab / PROTAC_ternary
  ☆18Updated 2 years ago
• PKUGaoGroup / DSDP
  Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …
  ☆55Updated 3 months ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆109Updated 2 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• durrantlab / autogrow4
  AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…
  ☆40Updated this week
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆40Updated 7 months ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆39Updated last year
• plainerman / DiffDock-Pocket
  Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility
  ☆26Updated 7 months ago
• czodrowskilab / VSFlow
  ☆86Updated last year
• 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…
  ☆48Updated last month
• ComputArtCMCG / PLANET
  ☆54Updated last year
• GHeinzelmann / GHOAT.py
  The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.
  ☆16Updated 6 months ago
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆63Updated last year
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated this week