Alternatives and similar repositories for Machine-learning-meets-pKa

Users that are interested in Machine-learning-meets-pKa are comparing it to the libraries listed below

• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆80Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆67Updated 3 weeks ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆76Updated last year
• mayrf / pkasolver
  toolkit for prediction pKa values of small molecules via graph convolutional networks
  ☆58Updated 2 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆70Updated 2 months ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆63Updated 4 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.
  ☆49Updated 2 months ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆48Updated 3 weeks ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆60Updated last year
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 2 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆65Updated this week
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆41Updated 8 months ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• durrantlab / dimorphite_dl
  Adds hydrogen atoms to molecular representations as specified by pH
  ☆30Updated this week
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated 2 years ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆79Updated 4 months ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• Gervasiolab / OpenBPMD
  ☆65Updated last year
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated 10 months ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆123Updated 2 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…
  ☆55Updated last month
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆63Updated last year
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• DrugBud-Suite / CADD_Vault
  ☆49Updated 2 months ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆54Updated last year
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago