Alternatives and similar repositories for Uni-FEP-Benchmarks

Users that are interested in Uni-FEP-Benchmarks are comparing it to the libraries listed below

• Gervasiolab / OpenBPMD
  ☆65Updated last year
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆89Updated last month
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆67Updated 6 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆42Updated 9 months ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆33Updated last week
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆59Updated 2 years ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆25Updated 2 weeks ago
• PatWalters / TS
  Thompson Sampling
  ☆69Updated 2 months 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.
  ☆50Updated 3 months ago
• DrugBud-Suite / CADD_Vault
  ☆51Updated 3 months ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆56Updated this week
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆63Updated 3 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆77Updated 2 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated 2 years ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated last week
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• coleygroup / sparrow
  ☆52Updated last week
• molecularinformatics / Computational-ADME
  ☆89Updated last year
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆48Updated 2 months ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆110Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated last year
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆37Updated 11 months ago
• mseok / PIGNet2
  Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…
  ☆19Updated 5 months ago
• torbengutermuth / SmartChemist
  ☆40Updated this week
• 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…
  ☆57Updated 2 months ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆25Updated 2 months ago
• molecularinformatics / roshambo
  ☆81Updated 10 months ago
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆66Updated last year
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆40Updated last year