BenderGroup / PIDGINv4

Related projects: ⓘ

• rdkit / UGM_2021
  Materials from the (virtual) 2021 RDKit UGM
  ☆39Updated 2 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆35Updated 10 months ago
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated last year
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆22Updated 4 months ago
• alberdom88 / moo-denovo
  Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization
  ☆13Updated 4 years ago
• PatWalters / chembl_sim
  ChEMBL Similarity Search
  ☆16Updated 3 years ago
• iwatobipen / rdkit_pains
  pains filter using rdktit
  ☆11Updated 9 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆19Updated 3 years ago
• jcheminform / fpadmet
  ☆9Updated 2 years ago
• StefanKohlbacher / QuantPharmacophore
  Code available for the quantitative pharmacophores
  ☆10Updated 2 years ago
• PatWalters / practicalcheminformatics
  ☆27Updated 3 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 4 years ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆26Updated 7 months ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆22Updated last year
• ci-lab-cz / ibenchmark
  Benchmark interpretation of QSAR models
  ☆14Updated 2 years ago
• PatWalters / cheminformaticsbook
  These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…
  ☆11Updated 11 years ago
• sekijima-lab / mermaid
  ☆13Updated 2 years ago
• novonordisk-research / pepfunn
  Python package for the analysis of natural and modified peptides using a set of modules to study their sequences
  ☆16Updated 3 weeks ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆11Updated 5 years ago
• ncats / herg-ml
  ☆16Updated last year
• jairesdesousa / guidemol
  GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit
  ☆10Updated 7 months ago
• ambrishroy / LIGSIFT
  LIGSIFT: An open-source tool for ligand structural alignment and virtual screening
  ☆15Updated 6 years ago
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆30Updated 8 months ago
• PatWalters / sfi
  An implementation of the Solubility Forecast Index (SFI)
  ☆19Updated 2 years ago
• iwatobipen / QSAR_TOOLBOX
  tools for building qsar models
  ☆14Updated 5 years ago
• rdkit / AutomatedSeriesClassification
  ☆22Updated 3 years ago
• DrrDom / spci
  Tool for mining structure-property relationships from chemical datasets
  ☆16Updated 11 months ago
• Saminakausar / Automated-framework-for-QSAR-model-building
  ☆9Updated 5 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆29Updated last year
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 2 years ago