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
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 4 years ago
• 5AGE-zhang / TocoDecoy
  ☆12Updated 3 years ago
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆13Updated last year
• kimeguida / POEM
  Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition
  ☆14Updated 2 years ago
• Saminakausar / Automated-framework-for-QSAR-model-building
  ☆10Updated 6 years ago
• MolecularAI / Lib-INVENT-dataset
  ☆19Updated 2 years ago
• LBLQMM / MACAW
  ☆14Updated 2 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆29Updated 2 years ago
• sirimullalab / KinasepKipred
  Model to predict kinase-ligand pKi values.
  ☆12Updated last year
• michael1788 / hybridCLMs
  Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»
  ☆11Updated 3 years ago
• Brian-hongyan / DeepCoSI
  DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
  ☆12Updated last year
• jcheminform / fpadmet
  ☆9Updated 3 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆32Updated last year
• PatWalters / chembl_sim
  ChEMBL Similarity Search
  ☆17Updated 4 years ago
• Vfold-RNA / RLDOCK
  ☆33Updated last year
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆21Updated 2 months ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 5 years ago
• alexarnimueller / SMILES_generator
  Generative RNN for molecule de novo design
  ☆18Updated 3 years ago
• ci-lab-cz / ibenchmark
  Benchmark interpretation of QSAR models
  ☆15Updated 2 years ago
• ncats / herg-ml
  ☆16Updated 2 years ago
• totient-bio / gatnn-vs
  Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning
  ☆21Updated 4 years ago
• gaoqiweng / PROTAC-Model
  Integrative modeling of PROTAC-mediated ternary complex
  ☆26Updated 2 years ago
• deep-scaffold / deep_scaffold
  ☆25Updated 5 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆19Updated 4 years 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
• sun-heqi / MultiPPIMI
  A deep learning framework for predicting interactions between protein-protein interaction targets and modulators
  ☆15Updated last year
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 2 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆24Updated last week
• whymin / HOB
  Machine learning model for predicting Human Oral Bioavailability
  ☆13Updated 3 years ago