Alternatives and similar repositories for vinaGPU:

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

• jp43 / DockBox
  Python package to facilitate the use of popular docking software
  ☆16Updated last year
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆23Updated 2 years ago
• Vfold-RNA / RLDOCK
  ☆31Updated 10 months ago
• mungpeter / Structure-Based_docking
  Scripts to do docking, single virtual screening, and etc.
  ☆18Updated last year
• rochoa85 / dockECR
  dockECR: open consensus docking and ranking protocol for virtual screening of small molecules
  ☆26Updated 3 years ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆30Updated 6 years ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 3 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆48Updated last year
• jacquesboitreaud / OptiMol
  Optimization of binding affinities in chemical space for drug discovery
  ☆36Updated 2 years ago
• zhenglz / OnionNet-SFCT
  Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term
  ☆27Updated 3 months ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆27Updated last month
• jeah-z / IFP-RNN
  A molecule generative model used interaction fingerprint (docking pose) as constraints.
  ☆14Updated 3 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• oxpig / MolSnapper
  ☆23Updated 3 months ago
• fimrie / DeepCoy
  ☆26Updated last year
• czodrowskilab / VSFlow
  ☆86Updated last week
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• gaoqiweng / PROTAC-Model
  Integrative modeling of PROTAC-mediated ternary complex
  ☆24Updated 2 years ago
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆33Updated last year
• yydiao1025 / MacFrag
  ☆20Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆45Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆39Updated last year
• jacquesboitreaud / vina_docking
  Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina
  ☆22Updated 4 years ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 4 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• DIFACQUIM / ECIF
  Extended Connectivity Interaction Features
  ☆30Updated 3 years ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆28Updated last year
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆18Updated last year
• issararab / CToxPred
  Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2
  ☆19Updated 5 months ago