Alternatives and similar repositories for vscreenml:

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

• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆35Updated last year
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆41Updated last year
• DIFACQUIM / ECIF
  Extended Connectivity Interaction Features
  ☆30Updated 3 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆31Updated 6 years ago
• mahendra-awale / medchem_moves
  ☆45Updated 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 3 years ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆47Updated last week
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years 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
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• oxpig / MolSnapper
  ☆37Updated 6 months ago
• czodrowskilab / VSFlow
  ☆89Updated 2 months ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆42Updated 3 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• ale94mleon / moldrug
  moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​
  ☆32Updated last month
• Albert-Lau-Lab / tactics_protein_analysis
  ☆16Updated last year
• oddt / rfscorevs
  RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening
  ☆49Updated 6 years ago
• RPirie96 / RGMolSA
  ☆34Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆79Updated 4 months ago
• PatWalters / practicalcheminformatics
  ☆27Updated 3 years ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 4 years ago
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• xchem / fragalysis-package
  A repo for analysis of ensembles of protein-ligand complexes
  ☆29Updated 3 months ago
• jacquesboitreaud / OptiMol
  Optimization of binding affinities in chemical space for drug discovery
  ☆36Updated 2 years ago
• otayfuroglu / deepQM
  ☆28Updated this week
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆38Updated last year
• oxpig / DEVELOP
  ☆55Updated last year