Alternatives and similar repositories for scripts:

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

• jacquesboitreaud / OptiMol
  Optimization of binding affinities in chemical space for drug discovery
  ☆36Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆32Updated last year
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆29Updated 2 years ago
• Vfold-RNA / RLDOCK
  ☆31Updated 11 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• oxpig / DEVELOP
  ☆56Updated last year
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated last year
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆31Updated 6 years ago
• JingHuangLab / EViS
  EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity
  ☆13Updated 3 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• jaimergp / autodocktools-prepare-py3k
  Python 3 fork for the preparation scripts contained in AutoDockTools
  ☆20Updated 3 years ago
• DS3Lab / RosENet
  ☆37Updated 4 years ago
• 5AGE-zhang / TocoDecoy
  ☆12Updated 2 years ago
• rochoa85 / dockECR
  dockECR: open consensus docking and ranking protocol for virtual screening of small molecules
  ☆25Updated 3 years ago
• stemylonas / DeepSurf
  A surface-based deep learning approach for the prediction of ligand binding sites on proteins
  ☆40Updated last year
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆28Updated last year
• CCBatIIT / AlGDock
  Molecular docking with Alchemical Interaction Grids
  ☆28Updated this week
• maxime-langevin / scaffold-constrained-generation
  ☆37Updated 4 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆19Updated 4 years ago
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆16Updated last year
• MolecularAI / Lib-INVENT-dataset
  ☆19Updated 2 years ago
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 4 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆24Updated this week
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 3 years ago
• deep-scaffold / deep_scaffold
  ☆25Updated 5 years ago
• RedesignScience / AlphaSpace2
  Protein surface topographical mapping tool
  ☆27Updated last year
• czodrowskilab / VSFlow
  ☆85Updated last month
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
  ☆54Updated 2 months ago