Alternatives and similar repositories for B3DB:

Users that are interested in B3DB are comparing it to the libraries listed below

• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• ifyoungnet / ADMETlab
  A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
  ☆60Updated 6 months ago
• czodrowskilab / VSFlow
  ☆85Updated last year
• fimrie / DeLinker
  ☆38Updated 4 years ago
• samuelmurail / docking_py
  Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily…
  ☆56Updated this week
• cthoyt / chembl-downloader
  Write reproducible code for getting and processing ChEMBL
  ☆71Updated 11 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆70Updated last year
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆35Updated 2 months ago
• reymond-group / mhfp
  Molecular MHFP fingerprints for cheminformatics applications
  ☆87Updated last year
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆28Updated 11 months ago
• XinhaoLi74 / MolPMoFiT
  ☆45Updated 2 years ago
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆48Updated 4 years ago
• Vfold-RNA / RLDOCK
  ☆30Updated 9 months ago
• oddt / rfscorevs
  RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening
  ☆48Updated 6 years ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆112Updated last year
• sriniker / TDT-tutorial-2014
  Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…
  ☆24Updated 7 years ago
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆35Updated 8 months ago
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆61Updated last week
• molecularinformatics / roshambo
  ☆70Updated 4 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆71Updated last week
• fimrie / DeepCoy
  ☆24Updated 11 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated 3 weeks ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆31Updated 10 months ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆59Updated 3 weeks ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆22Updated last year
• Boehringer-Ingelheim / pyPept
  pyPept: a python library to generate atomistic 2D and 3D representations of peptides
  ☆66Updated 4 months ago
• zhenglz / onionnet
  A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction
  ☆77Updated 4 years ago
• vibudh2209 / D2
  Speed virtual screening by 50X
  ☆89Updated last year
• cieplinski-tobiasz / smina-docking-benchmark
  ☆69Updated 2 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆29Updated 2 years ago