Alternatives and similar repositories for pkasolver-data

Users that are interested in pkasolver-data are comparing it to the libraries listed below

• dkoes / GNINA-1.0
  Paper for release
  ☆11Updated 4 years ago
• LBLQMM / MACAW
  ☆14Updated 3 years ago
• Team-SKI / snippets
  Snippets for common computer-aided drug design tasks
  ☆10Updated 8 years ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• NRGlab / FlexAID
  Flexible Artificial Intelligence Docking
  ☆17Updated 4 months ago
• CADD-SC / ADMET_Prediction_Models
  ☆13Updated 6 months ago
• ncats / herg-ml
  ☆17Updated 3 years ago
• mqcomplab / iCliff
  Cheminformatics package from the Miranda-Quintana group to identify activity cliffs in efficent ways
  ☆13Updated 8 months ago
• APAJanssen / KinaseDocker2
  A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction
  ☆12Updated last year
• iwatobipen / vs_vina
  ☆13Updated 4 years ago
• StefanKohlbacher / QuantPharmacophore
  Code available for the quantitative pharmacophores
  ☆12Updated 3 years ago
• zoecournia / FEPrepare
  ☆10Updated 4 years ago
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 4 years ago
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 3 years ago
• DGadaleta88 / data_curation_workflow
  ☆13Updated last year
• pzc / herg_chembl_jcim
  RDKit code for the JCIM article
  ☆17Updated 12 years ago
• ncordeirfcup / QSAR-Co-X
  ☆14Updated 2 years ago
• PatWalters / chembl_sim
  ChEMBL Similarity Search
  ☆17Updated 5 years ago
• Saminakausar / Automated-framework-for-QSAR-model-building
  ☆10Updated 6 years ago
• accsc / GAsol
  Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets
  ☆12Updated 8 years ago
• dkoes / conformer_analysis
  ☆18Updated 2 years ago
• mcsorkun / AqSolPred-web
  Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).
  ☆10Updated last year
• pb3lab / workshops
  Workshops on Computational Biology organized by our lab
  ☆10Updated last year
• moldyn / Clustering
  Robust and stable clustering of molecular dynamics simulation trajectories.
  ☆19Updated 3 years ago
• alberdom88 / moo-denovo
  Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization
  ☆13Updated 5 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 7 years ago
• totient-bio / gatnn-vs
  Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning
  ☆21Updated 4 years ago
• 3D-e-Chem / kripo
  Command line tool to generate Kripo fingerprints from Protein Data Bank files.
  ☆17Updated 3 years ago
• nadinulrich / log_P_prediction
  ☆13Updated 4 years ago
• ljmartin / mmpbsa_from_openmm
  example demonstrating a free energy estimation starting from OFF and OpenMM
  ☆12Updated 5 years ago