Alternatives and similar repositories for D3R_grandchallenge_evaluator

Users that are interested in D3R_grandchallenge_evaluator are comparing it to the libraries listed below

• davidbuterez / mf-pcba
  Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper
  ☆27Updated last month
• JanainaCruz / DeepVS
  Boosting Docking-Based Virtual Screening with Deep Learning
  ☆32Updated 5 years ago
• chengwang88 / deltavina
  DeltaVina scoring function
  ☆41Updated 8 years ago
• CCBatIIT / AlGDock
  Molecular docking with Alchemical Interaction Grids
  ☆29Updated last week
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆35Updated 4 years ago
• gnina / scripts
  ☆26Updated last year
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆29Updated last year
• iwatobipen / chemo_info
  ☆31Updated 4 months ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆34Updated last year
• vanderkamp / enlighten2
  Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems
  ☆21Updated 3 years ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆31Updated 6 years ago
• isidroc / bioalerts
  Derivation of structural alerts from bioactivity data sets
  ☆30Updated 9 years ago
• volkamerlab / plipify
  ☆18Updated 2 years ago
• RUBi-ZA / MODE-TASK
  PCA and normal mode analysis of proteins
  ☆18Updated last year
• ifyoungnet / ADMETlab
  A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
  ☆74Updated last year
• aretasg / dockit
  High-throughput molecular docking with multiple targets and ligands using Vina series engines
  ☆32Updated 5 years ago
• williamdlees / AmberUtils
  Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods
  ☆19Updated 5 years ago
• PatWalters / metk
  Model Evaluation Toolkit
  ☆27Updated 6 years ago
• jamesgleave / Deep-Docking-NonAutomated
  ☆52Updated 2 years ago
• lhm30 / PIDGINv3
  Protein target prediction using random forests and reliability-density neighbourhood analysis
  ☆41Updated 5 years ago
• bayer-science-for-a-better-life / pKAI
  pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction
  ☆29Updated 3 years ago
• PatWalters / solubility
  An implementation of Delaney's ESOL method using the RDKit
  ☆58Updated 7 years ago
• oddt / rfscorevs
  RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening
  ☆49Updated 6 years ago
• eloyfelix / blog_notebooks
  blogpost notebooks
  ☆20Updated 5 years ago
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆33Updated last year
• zhenglz / dockingML
  A package for MD, Docking and Machine learning drug discovery pipeline
  ☆44Updated 5 years ago
• srijitseal / DILI
  Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration
  ☆15Updated last month
• DIFACQUIM / ECIF
  Extended Connectivity Interaction Features
  ☆31Updated 3 years ago
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆26Updated 2 years ago
• QVina / QVina.github.io
  The code for the QuickVina homepage.
  ☆34Updated 2 years ago