Alternatives and similar repositories for chembl_sim

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

• PatWalters / practicalcheminformatics
  ☆27Updated 3 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• PatWalters / sfi
  An implementation of the Solubility Forecast Index (SFI)
  ☆22Updated 2 years ago
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 3 years ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆25Updated last month
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆26Updated 3 months ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• Team-SKI / snippets
  Snippets for common computer-aided drug design tasks
  ☆10Updated 7 years ago
• RPirie96 / RGMolSA
  ☆34Updated last year
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆37Updated last year
• jku-vds-lab / cime
  cime public repository
  ☆33Updated 2 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆47Updated last year
• healx / lig3dlens
  ☆54Updated 4 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆44Updated 3 years ago
• mcsorkun / AqSolPred-web
  Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).
  ☆10Updated 8 months ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 3 months ago
• Honza-R / PL-REX
  Data set of protein-ligand complexes with reliable experimental structures and affinities
  ☆35Updated 5 months ago
• jcheminform / fpadmet
  ☆9Updated 3 years ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆23Updated 3 years ago
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆36Updated last year
• Abdulk084 / CardioTox
  ☆19Updated 6 months ago
• dkoes / pharmit
  Open-source online virtual screening tools for large databases
  ☆27Updated last year
• ghiander / chemprop-jazzy
  Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.
  ☆17Updated 6 months ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• sekijima-lab / mermaid
  ☆12Updated 3 years ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆28Updated last year