Alternatives and similar repositories for chembl_sim

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

• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 3 years ago
• PatWalters / practicalcheminformatics
  ☆27Updated 3 years ago
• PatWalters / sfi
  An implementation of the Solubility Forecast Index (SFI)
  ☆21Updated 2 years ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆25Updated 3 weeks ago
• RPirie96 / RGMolSA
  ☆34Updated last year
• mcsorkun / AqSolPred-web
  Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).
  ☆10Updated 7 months ago
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆37Updated last year
• Honza-R / PL-REX
  Data set of protein-ligand complexes with reliable experimental structures and affinities
  ☆32Updated 4 months ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆23Updated 3 years ago
• otayfuroglu / deepQM
  ☆28Updated last month
• OpenEye-Contrib / TautEnum
  Program to create tautomers and ionisation states relevant to physiological pH.
  ☆10Updated 8 years ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 2 months ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆27Updated last month
• MauriceKarrenbrock / HPC_Drug
  A middleware python tool for computational drug discovery on HPC architectures
  ☆9Updated last year
• Team-SKI / snippets
  Snippets for common computer-aided drug design tasks
  ☆10Updated 7 years ago
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated 2 years ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• Gervasiolab / Gervasio-Protein-Dynamics
  A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery
  ☆12Updated 3 months ago
• 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
• karanicolaslab / combichem
  Virtual screening approach for fragments selection and merging to lead-like compounds
  ☆13Updated 3 years ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated last week
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• wehs7661 / REMD_analysis
  A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations
  ☆12Updated 2 years ago
• jcheminform / fpadmet
  ☆9Updated 3 years ago
• nadinulrich / log_P_prediction
  ☆12Updated 4 years ago