Alternatives and similar repositories for Uni-FEP-Benchmarks

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

• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆79Updated 6 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆65Updated 2 years ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆47Updated last month
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆43Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated 2 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆82Updated 8 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.
  ☆53Updated 6 months ago
• Gervasiolab / OpenBPMD
  ☆67Updated 2 years ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆72Updated 8 months ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆53Updated 3 months ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated 2 weeks ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• PatWalters / TS
  Thompson Sampling
  ☆76Updated 4 months ago
• MolecularAI / Lib-INVENT
  ☆58Updated 2 years ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆102Updated 2 weeks ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆77Updated last month
• torbengutermuth / SmartChemist
  ☆46Updated 2 weeks ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆36Updated last year
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆39Updated 2 years ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆79Updated 2 years ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆55Updated 4 months ago
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆52Updated 11 months ago
• DrugBud-Suite / CADD_Vault
  ☆58Updated 6 months ago
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 7 months ago
• coleygroup / sparrow
  ☆56Updated 3 months ago
• durrantlab / gypsum_dl
  Open-source tool to generate 3D-ready small molecules for virtual screening
  ☆66Updated last month
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆27Updated 3 months ago
• michellab / a3fe
  Automated Adaptive Absolute alchemical Free Energy calculator
  ☆108Updated 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