Alternatives and similar repositories for Uni-pKa

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

• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆68Updated 2 years ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆52Updated 3 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆91Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• PatWalters / TS
  Thompson Sampling
  ☆78Updated 6 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆79Updated 2 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆83Updated 10 months ago
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆69Updated 2 years ago
• molecularinformatics / roshambo
  ☆91Updated last year
• paulrobustelli / Force-Fields
  Force Fields
  ☆66Updated 10 months ago
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 9 months ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆133Updated 3 weeks ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆83Updated this week
• molecularinformatics / Computational-ADME
  ☆96Updated last year
• dptech-corp / Uni-FEP-Benchmarks
  Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.
  ☆45Updated last month
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆48Updated 2 years ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆80Updated last month
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆115Updated last month
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆45Updated last month
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆88Updated 4 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 3 months ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 8 months ago
• MolecularAI / Lib-INVENT
  ☆59Updated 2 years ago
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆59Updated 3 weeks ago
• isayevlab / pKa-ANI
  Accurate prediction of protein pKa with representation learning
  ☆46Updated 9 months ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆60Updated 3 weeks ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆67Updated 11 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.
  ☆57Updated 8 months ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆77Updated 10 months ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆39Updated 2 years ago