Alternatives and similar repositories for molgrad:

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

• josejimenezluna / molgrad
  Supporting code for doi 10.1021/acs.jcim.0c01344
  ☆22Updated 2 years ago
• kimeguida / POEM
  Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition
  ☆14Updated 2 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆11Updated 5 years ago
• isidroc / bioalerts
  Derivation of structural alerts from bioactivity data sets
  ☆29Updated 8 years ago
• MolecularAI / Lib-INVENT-dataset
  ☆19Updated last year
• Saminakausar / Automated-framework-for-QSAR-model-building
  ☆10Updated 5 years ago
• Abdulk084 / CardioTox
  ☆18Updated 2 months ago
• MolecularAI / DockStreamCommunity
  ☆26Updated last year
• oxpig / STRIFE
  ☆16Updated 2 years ago
• SMVDGroup / SCORCH
  Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…
  ☆16Updated 2 years ago
• oxpig / MolSnapper
  ☆23Updated 3 months ago
• LindeSchoenmaker / SMILES-corrector
  ☆25Updated 10 months ago
• davidbuterez / mf-pcba
  Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper
  ☆25Updated last year
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆19Updated 4 years ago
• DrrDom / spci
  Tool for mining structure-property relationships from chemical datasets
  ☆16Updated 4 months ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆28Updated last year
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆13Updated 11 months ago
• ci-lab-cz / ibenchmark
  Benchmark interpretation of QSAR models
  ☆15Updated 2 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆23Updated last year
• pzc / herg_chembl_jcim
  RDKit code for the JCIM article
  ☆16Updated 11 years ago
• jidushanbojue / YaSAScore
  Prediction of compound synthesis accessibility bashed on reaction knowledge graph
  ☆17Updated 2 years ago
• LBLQMM / MACAW
  ☆14Updated 2 years ago
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 4 years ago
• Brian-hongyan / DeepCoSI
  DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
  ☆11Updated last year
• 5AGE-zhang / TocoDecoy
  ☆12Updated 2 years ago
• Novartis / MoaBox
  A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly
  ☆17Updated 4 years ago
• deep-scaffold / deep_scaffold
  ☆25Updated 5 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆32Updated last year
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆25Updated 9 months ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆29Updated 2 years ago