Alternatives and similar repositories for D3R

Users that are interested in D3R are comparing it to the libraries listed below

• grisoniFr / whales_descriptors
  python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
  ☆27Updated 4 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆45Updated 3 months ago
• choderalab / qmlify
  ☆44Updated 3 years ago
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• wolberlab / pyrod
  PyRod - Tracing water molecules in molecular dynamics simulations
  ☆55Updated 2 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 3 months ago
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆37Updated last year
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆31Updated 7 years ago
• forcefield / DiffNet
  ☆23Updated 5 years ago
• jr-marchand / caviar
  // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition
  ☆45Updated 2 years ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆46Updated 4 years ago
• matteoferla / Python_SmallWorld_API
  An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)
  ☆45Updated last year
• PatWalters / Free-Wilson
  An implementation of the Free-Wilson SAR analysis method using the RDKit
  ☆60Updated 3 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 3 years ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• otayfuroglu / deepQM
  ☆28Updated 7 months ago
• aretasg / dockit
  High-throughput molecular docking with multiple targets and ligands using Vina series engines
  ☆33Updated 5 years ago
• ljmartin / dockop
  faster docking
  ☆19Updated 4 years ago
• nextmovesoftware / molhash
  Create molecular hashes
  ☆27Updated 6 years ago
• healx / lig3dlens
  ☆55Updated 3 weeks ago
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆35Updated 4 years ago
• chemalot / chemalot
  chemalot: a command-line cheminformatics open-source package
  ☆38Updated 2 years ago
• openforcefield / protein-ligand-benchmark-livecoms
  ☆22Updated 3 years ago
• jrwnter / gruenifai
  Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space
  ☆30Updated 2 years ago
• oddt / rfscorevs
  RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening
  ☆49Updated 7 years ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆67Updated last month
• bayer-science-for-a-better-life / pKAI
  pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction
  ☆30Updated 4 years ago
• carlesperez94 / frag_pele
  FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …
  ☆37Updated 4 years ago
• PatWalters / workshop
  ☆66Updated 4 years ago
• CCBatIIT / AlGDock
  Molecular docking with Alchemical Interaction Grids
  ☆30Updated last month