volkamerlab / KinFragLib

Related projects ⓘ

Alternatives and complementary repositories for KinFragLib

• PatWalters / TS
  Thompson Sampling
  ☆55Updated last week
• czodrowskilab / Machine-learning-meets-pKa
  ☆71Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆69Updated last year
• czodrowskilab / VSFlow
  ☆85Updated last year
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆108Updated last year
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆84Updated last month
• molecularinformatics / roshambo
  ☆65Updated 3 months ago
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆18Updated 9 months ago
• Gervasiolab / OpenBPMD
  ☆52Updated last year
• PatWalters / workshop
  ☆62Updated 3 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆39Updated last year
• tiwarylab / alphafold2rave
  ☆62Updated 4 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆74Updated last year
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆60Updated last month
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆79Updated 3 years ago
• healx / lig3dlens
  ☆50Updated 4 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆66Updated 10 months ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆41Updated this week
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆46Updated last year
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆36Updated last year
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆35Updated 6 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• rdkit / UGM_2022
  Materials from the 2022 UGM
  ☆43Updated 2 years ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 3 years ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆119Updated last week
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• coleygroup / del_qsar
  ☆30Updated 2 years ago