OpenEye-Contrib / Triphic

Related projects ⓘ

Alternatives and complementary repositories for Triphic

• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆25Updated 3 years ago
• iwatobipen / QSAR_TOOLBOX
  tools for building qsar models
  ☆15Updated 5 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 4 years ago
• ambrishroy / LIGSIFT
  LIGSIFT: An open-source tool for ligand structural alignment and virtual screening
  ☆15Updated 6 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆23Updated last year
• PatWalters / sfi
  An implementation of the Solubility Forecast Index (SFI)
  ☆19Updated 2 years ago
• ljmartin / dockviz
  docking visualization with py3dmol and streamlit
  ☆23Updated 3 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated 9 months ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆35Updated last year
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆15Updated last year
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆19Updated 3 years ago
• iwatobipen / chemo_info
  ☆32Updated 3 years ago
• ChenGiuseppe / PyMM
  A Python program for QM/MM Simulations based on the Perturbed Matrix Method
  ☆24Updated last year
• rdkit / UGM_2018
  2018 RDKit UGM
  ☆14Updated 6 years ago
• czodrowskilab / Multiprotic-pKa-Processing
  ☆13Updated 2 years ago
• accsc / GAsol
  Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets
  ☆11Updated 6 years ago
• MobleyLab / alchemical-setup
  ☆15Updated 7 years ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆26Updated 9 months ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆17Updated last month
• skearnes / rdkit-utils
  Utilities for working with the RDKit
  ☆20Updated 8 years ago
• CCBatIIT / AlGDock
  Molecular docking with Alchemical Interaction Grids
  ☆25Updated last month
• ljmartin / mmpbsa_from_openmm
  example demonstrating a free energy estimation starting from OFF and OpenMM
  ☆10Updated 4 years ago
• PatWalters / practicalcheminformatics
  ☆27Updated 3 years ago
• bayer-science-for-a-better-life / pKAI
  pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction
  ☆28Updated 3 years ago
• NRGlab / FlexAID
  Flexible Artificial Intelligence Docking
  ☆16Updated 3 years ago
• nadinulrich / log_P_prediction
  ☆11Updated 3 years ago
• PatWalters / Learning_Cheminformatics
  Resources for Learning Cheminformatics with the RDKit
  ☆20Updated 5 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 2 years ago
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆19Updated 8 months ago