Alternatives and similar repositories for 3D-MIL-QSAR:

Users that are interested in 3D-MIL-QSAR are comparing it to the libraries listed below

• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• MolecularAI / Lib-INVENT
  ☆56Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆71Updated 3 weeks ago
• molecularinformatics / roshambo
  ☆70Updated 5 months ago
• PatWalters / TS
  Thompson Sampling
  ☆55Updated last month
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆72Updated last year
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆46Updated 3 years ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated this week
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆48Updated last week
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆64Updated last year
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆43Updated last year
• DrugBud-Suite / CADD_Vault
  ☆37Updated 3 weeks ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆60Updated last month
• molecularinformatics / Computational-ADME
  ☆77Updated 11 months ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆48Updated last year
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆79Updated 3 years ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆112Updated last year
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆86Updated 3 months ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆39Updated last month
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated last year
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆63Updated last month
• czodrowskilab / VSFlow
  ☆86Updated last year
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆38Updated 4 years ago
• oxpig / DEVELOP
  ☆56Updated 10 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• rdkit / UGM_2022
  Materials from the 2022 UGM
  ☆44Updated 2 years ago