Alternatives and similar repositories for ChemSpaceAL:

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

• aivant / ShapeLinker
  ☆22Updated 8 months ago
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 4 years ago
• batistagroup / ChemSpaceAL
  ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation
  ☆20Updated 6 months ago
• oxpig / MolSnapper
  ☆23Updated 3 months ago
• gnina / scripts
  ☆25Updated last year
• swansonk14 / chemfunc
  Useful functions for working with small molecules
  ☆44Updated last month
• LBLQMM / MACAW
  ☆14Updated 2 years ago
• rdkit / PREFER
  ☆28Updated last year
• rochoa85 / dockECR
  dockECR: open consensus docking and ranking protocol for virtual screening of small molecules
  ☆26Updated 3 years ago
• totient-bio / gatnn-vs
  Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning
  ☆21Updated 3 years ago
• bigginlab / aescore
  Learning Protein-Ligand Properties with Atomic Environment Vectors
  ☆10Updated 10 months ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆37Updated last year
• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆37Updated last year
• MolecularAI / DockStreamCommunity
  ☆26Updated last year
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆33Updated last year
• dfhahn / protein-ligand-benchmark-analysis
  ☆21Updated last year
• ohuelab / QEPPI
  Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions
  ☆18Updated last year
• aretasg / dockit
  High-throughput molecular docking with multiple targets and ligands using Vina series engines
  ☆30Updated 4 years ago
• schwallergroup / saturn
  Sample-efficient Generative Molecular Design using Memory Manipulation
  ☆32Updated 2 months ago
• NiBoyang / AutoDock-SS
  Use AutoDock for Ligand-based Virtual Screening
  ☆20Updated 6 months ago
• MolecularAI / exahustive_search_mol2mol
  ☆11Updated 4 months ago
• grisoniFr / de_novo_design_RNN
  Code for "De novo molecular design with chemical language models"
  ☆13Updated 3 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆32Updated last year
• clami66 / dgram2dmap
  Converts AlphaFold distograms into distance matrices and saves them into a number of formats
  ☆11Updated 2 years ago
• sirimullalab / openDMPK
  Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…
  ☆25Updated 3 years ago
• keiserlab / autofragdiff
  ☆25Updated 8 months ago
• dkoes / conformer_analysis
  ☆14Updated last year
• bbyun28 / QSAR-DrugDiscovery-with-RDkit
  ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model
  ☆13Updated 4 years ago
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆25Updated 4 months ago