iwatobipen / rdkit_pains

Related projects ⓘ

Alternatives and complementary repositories for rdkit_pains

• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆23Updated last year
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated last year
• oxpig / STRIFE
  ☆16Updated 2 years ago
• JingHuangLab / EViS
  EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity
  ☆13Updated 2 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆19Updated 3 years ago
• rdkit / AutomatedSeriesClassification
  ☆22Updated 3 years ago
• alberdom88 / moo-denovo
  Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization
  ☆13Updated 4 years ago
• sekijima-lab / mermaid
  ☆13Updated 3 years ago
• Abdulk084 / CardioTox
  ☆18Updated 3 years ago
• KramerChristian / NonadditivityAnalysis
  Code to analyze SAR datasets for Nonadditivity
  ☆18Updated 3 years ago
• ambrishroy / LIGSIFT
  LIGSIFT: An open-source tool for ligand structural alignment and virtual screening
  ☆15Updated 6 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆11Updated 5 years ago
• sekijima-lab / SIEVE-Score
  SIEVE-Score: interaction energy-based virtual screening method based on random forest.
  ☆14Updated last year
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆24Updated 6 months ago
• Jonas-Verhellen / MolecularGraphPareto
  ☆13Updated 10 months ago
• yydiao1025 / MacFrag
  ☆18Updated last year
• grisoniFr / whales_descriptors
  python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
  ☆26Updated 3 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆29Updated last year
• jacquesboitreaud / OptiMol
  Optimization of binding affinities in chemical space for drug discovery
  ☆36Updated last year
• PatWalters / sfi
  An implementation of the Solubility Forecast Index (SFI)
  ☆19Updated 2 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆35Updated last year
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 2 years ago
• docking-org / ChemInfTools
  A collection of small scripts and utilities that would otherwise float around in other repositories
  ☆13Updated 2 years ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆26Updated 9 months ago
• BenderGroup / PIDGINv4
  PIDGINv4
  ☆10Updated 2 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated 9 months ago
• LindeSchoenmaker / SMILES-corrector
  ☆23Updated 6 months ago
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆15Updated last year
• MolecularAI / DockStreamCommunity
  ☆26Updated last year