Alternatives and similar repositories for ifsqsar:

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

• DIFACQUIM / Cursos
  Tutoriales de Quimioinformática aplicada al diseño de fármacos
  ☆15Updated last week
• christinadebruynkops / GLORYx
  Prediction of metabolites formed by phase I and phase II xenobiotic metabolism.
  ☆13Updated 2 years ago
• openochem / openochem
  ☆15Updated 6 months ago
• NIEHS / OPERA
  Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…
  ☆74Updated 4 months ago
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆57Updated last year
• durrantlab / dimorphite_dl
  Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…
  ☆23Updated 11 months ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆61Updated 2 months ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆46Updated 3 years ago
• rinikerlab / overlapping_assays
  Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".
  ☆34Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• fimrie / DeepCoy
  ☆26Updated last year
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆43Updated 2 months ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆39Updated 4 years ago
• CDDLeiden / Papyrus-scripts
  ☆18Updated last year
• kotori-y / pySmash
  Smash molecule and obtain significant fragments
  ☆17Updated 3 years ago
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆40Updated last week
• polaris-hub / polaris-method-comparison
  Experiments for the method comparison paper.
  ☆22Updated 2 months ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• Bayer-Group / xsmiles
  Visualize atom and non-atom attributions and SMILES strings
  ☆46Updated last year
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆73Updated last month
• plainerman / DiffDock-Pocket
  Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility
  ☆26Updated 7 months ago
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated 9 months ago
• durrantlab / deepfrag
  DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…
  ☆23Updated last year
• RPirie96 / RGMolSA
  ☆33Updated 11 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆44Updated last year
• DIFACQUIM / ECIF
  Extended Connectivity Interaction Features
  ☆30Updated 3 years ago
• wujialu / MF-SuP-pKa
  Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”
  ☆19Updated last year
• knu-lcbc / MolForge
  ☆21Updated last year