Alternatives and similar repositories for DTi2Vec

Users that are interested in DTi2Vec are comparing it to the libraries listed below

• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 4 years ago
• iwatobipen / vs_vina
  ☆13Updated 3 years ago
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆17Updated 2 months ago
• totient-bio / gatnn-vs
  Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning
  ☆21Updated 4 years ago
• ETHmodlab / molgrad
  Coloring molecules with explainable artificial intelligence
  ☆16Updated 4 years ago
• GIST-CSBL / HoTS
  HoTS: Sequence-based prediction of binding regions and drug-target interactions.
  ☆26Updated 2 years ago
• LBLQMM / MACAW
  ☆14Updated 3 years ago
• michael1788 / hybridCLMs
  Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»
  ☆11Updated 3 years ago
• ram-compbio / CANDO
  Computational Analysis of Novel Drug Opportunities
  ☆39Updated 3 months ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• haddocking / prodigy-lig
  Prediction of Protein-Small molecule binding affinities
  ☆17Updated 10 months ago
• volkamerlab / kissim_app
  Kinome-wide structural pocket similarity
  ☆10Updated 2 years ago
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 2 years ago
• ryienh / graph-dock
  GNN enabled surrogate modeling for chemical docking
  ☆15Updated 2 years ago
• shiwentao00 / Pocket2Drug
  Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.
  ☆22Updated 3 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.…
  ☆17Updated 2 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆20Updated 4 years ago
• martin-sicho / genui-gui
  GenUI frontend application. It provides a GUI to the GenUI REST API web services.
  ☆20Updated last year
• tugceoruc / epocs
  ESM-driven Pocket Cross Similarity
  ☆13Updated 2 weeks ago
• frequencykg / BBB_calculator
  Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b0122…
  ☆14Updated 4 years ago
• Merck / PepSeA
  ☆25Updated 3 years ago
• ncats / herg-ml
  ☆17Updated 2 years ago
• ohuelab / MEGADOCK-on-Colab
  MEGADOCK on Google Colaboratory
  ☆17Updated last year
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆26Updated 3 months ago
• zjujdj / MetalProGNet
  ☆12Updated last year
• StefanKohlbacher / QuantPharmacophore
  Code available for the quantitative pharmacophores
  ☆12Updated 2 years ago
• sdecesco / CNS_MPO
  Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score
  ☆11Updated 6 years ago
• sirimullalab / KinasepKipred
  Model to predict kinase-ligand pKi values.
  ☆12Updated 2 years ago
• MolecularAI / route-distances
  Tools and routines to calculate distances between synthesis routes and to cluster them.
  ☆24Updated 4 months ago
• APAJanssen / KinaseDocker2
  A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction
  ☆12Updated last year