Alternatives and similar repositories for B3DB

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

• ifyoungnet / ADMETlab
  A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
  ☆77Updated last year
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆128Updated 2 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆92Updated 2 years ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆97Updated 2 months ago
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆111Updated 8 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆67Updated last week
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆65Updated 7 months ago
• molecularinformatics / Computational-ADME
  ☆99Updated last year
• molecularinformatics / roshambo
  ☆92Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆77Updated 2 years ago
• czodrowskilab / VSFlow
  ☆101Updated 10 months ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 10 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆85Updated last year
• vibudh2209 / D2
  Speed virtual screening by 50X
  ☆97Updated 2 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆91Updated 4 months ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆72Updated 10 months ago
• oddt / rfscorevs
  RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening
  ☆49Updated 7 years ago
• cimm-kzn / 3D-MIL-QSAR
  Conformer multi-instance machine Learning
  ☆59Updated 3 months ago
• EBjerrum / molvecgen
  Molecular vectorization and batch generation
  ☆50Updated 4 years ago
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆66Updated last year
• PatWalters / TS
  Thompson Sampling
  ☆78Updated 8 months ago
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆53Updated 4 years ago
• coleygroup / del_qsar
  ☆32Updated 3 years ago
• MolecularAI / Lib-INVENT
  ☆63Updated 2 years ago
• XinhaoLi74 / MolPMoFiT
  ☆45Updated 3 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆91Updated 4 years ago
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆85Updated 2 years ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆82Updated 2 months ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆65Updated 2 months ago
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆77Updated 3 weeks ago