Alternatives and similar repositories for AutoFEP_For_GMX:

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

• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated 9 months ago
• quantaosun / Dock-MD-FEP
  Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…
  ☆51Updated this week
• 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, …
  ☆57Updated 5 months ago
• CharlesHahn / DuIvy
  some scripts for analysis of MD and CADD. And some tutorials.
  ☆54Updated 8 months ago
• Gervasiolab / OpenBPMD
  ☆57Updated last year
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆61Updated 3 months ago
• karanicolaslab / PROTAC_ternary
  ☆18Updated 2 years ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆112Updated 4 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆23Updated last week
• dooo12332 / AlphaTraj
  Pocket dynamics analysis tool
  ☆12Updated last week
• OdinZhang / Delete
  A universal structure-directed lead optimization
  ☆36Updated last month
• intbio / gromacs_ff
  Trusted force field files for gromacs
  ☆47Updated 5 months ago
• 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.
  ☆18Updated 8 months ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆24Updated 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…
  ☆53Updated 3 months ago
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆61Updated last year
• ComputArtCMCG / PLANET
  ☆58Updated last year
• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆42Updated last year
• sc8668 / GenScore
  ☆34Updated 11 months ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆60Updated last month
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆48Updated last year
• zjujdj / InteractionGraphNet
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆44Updated last year
• DrugBud-Suite / CADD_Vault
  ☆47Updated last month
• durrantlab / autogrow4
  AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…
  ☆44Updated this week
• briandasantini / cPEPmatch
  Tool to design cyclic peptides that mimic proteins and target their binding partners.
  ☆11Updated 9 months ago
• CharlesHahn / DuIvyTools
  A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).
  ☆72Updated 8 months ago
• Wang-Lin-boop / AutoMD
  Easy to get started with molecular dynamics simulation.
  ☆55Updated last month
• ChemBioHTP / EnzyHTP
  EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling
  ☆20Updated this week
• cyangNYU / delta_LinF9_XGB
  ☆14Updated 2 years ago