Alternatives and similar repositories for BBB-score

Users that are interested in BBB-score are comparing it to the libraries listed below

• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆30Updated 5 months ago
• sekijima-lab / SIEVE-Score
  SIEVE-Score: interaction energy-based virtual screening method based on random forest.
  ☆15Updated 2 years ago
• harry-maan / gmx_qk
  ☆21Updated 10 months ago
• MolecularAI / Lib-INVENT-dataset
  ☆21Updated 2 years ago
• issararab / CToxPred
  Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2
  ☆20Updated last year
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆50Updated 5 months ago
• jacquesboitreaud / OptiMol
  Optimization of binding affinities in chemical space for drug discovery
  ☆35Updated 2 years ago
• gaoqiweng / PROTAC-Model
  Integrative modeling of PROTAC-mediated ternary complex
  ☆28Updated 3 years ago
• BrooksResearchGroup-UM / FASTDock
  FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook
  ☆18Updated 2 years ago
• FatimaNoor74 / VirtuDockDL
  ☆20Updated last year
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆33Updated last year
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• j9650 / MedusaNet
  ☆16Updated 4 years ago
• DIFACQUIM / ECIF
  Extended Connectivity Interaction Features
  ☆31Updated 4 years ago
• SongXia-NYU / DiffDock-NMDN
  ☆16Updated last year
• jacquesboitreaud / vina_docking
  Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina
  ☆22Updated 5 years ago
• quantaosun / NAMD-FEP
  Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…
  ☆26Updated 2 years ago
• Laboratoire-de-Chemoinformatique / RDTool
  Optimized version of the Reaction Decoder Tool (RDTool)
  ☆18Updated 5 years ago
• sekijima-lab / mermaid
  ☆12Updated 4 years ago
• AstraZeneca / peptide-tools
  Collection of tools to calculate properties of natural or synthetic peptides and proteins.
  ☆42Updated this week
• joewah / PheSAExamples
  ☆12Updated last year
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆51Updated last month
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆24Updated 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
• ambrishroy / LIGSIFT
  LIGSIFT: An open-source tool for ligand structural alignment and virtual screening
  ☆15Updated 7 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• RPirie96 / RGMolSA
  ☆35Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆55Updated 3 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated 2 years ago
• Vfold-RNA / RLDOCK
  ☆33Updated last year