Alternatives and similar repositories for MD-IFP

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

• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆70Updated 2 years ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆80Updated 2 years ago
• Gervasiolab / OpenBPMD
  ☆68Updated 2 years ago
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆67Updated 2 months ago
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆91Updated 2 years ago
• PatWalters / TS
  Thompson Sampling
  ☆78Updated 7 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆74Updated 2 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆91Updated last year
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆133Updated last month
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆51Updated last week
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 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.
  ☆58Updated last week
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆89Updated 8 months ago
• qusers / qligfep
  ☆66Updated 2 months ago
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆89Updated 5 months ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆78Updated 11 months ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆73Updated last month
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆83Updated 5 months ago
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆85Updated 2 years ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆39Updated 2 years ago
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆111Updated 7 months ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆117Updated last year
• 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…
  ☆59Updated 8 months ago
• huichenggong / Learning-Computation-with-Chenggong
  ☆40Updated last year
• michellab / a3fe
  Automated Adaptive Absolute alchemical Free Energy calculator
  ☆113Updated 2 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆67Updated last month
• delemottelab / InfleCS-free-energy-clustering-tutorial
  Python tutorial for estimating and clustering free energy landscapes with InfleCS.
  ☆30Updated 3 years ago
• isayevlab / pKa-ANI
  Accurate prediction of protein pKa with representation learning
  ☆46Updated 10 months ago
• MolecularAI / Lib-INVENT
  ☆61Updated 2 years ago
• DrugBud-Suite / CADD_Vault
  ☆62Updated 9 months ago