Alternatives and similar repositories for BBB-score

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

• gaoqiweng / PROTAC-Model
  Integrative modeling of PROTAC-mediated ternary complex
  ☆27Updated 3 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆29Updated last month
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆33Updated last year
• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 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…
  ☆25Updated 2 years ago
• Laboratoire-de-Chemoinformatique / RDTool
  Optimized version of the Reaction Decoder Tool (RDTool)
  ☆18Updated 4 years ago
• BrooksResearchGroup-UM / FASTDock
  FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook
  ☆18Updated 2 years ago
• sekijima-lab / SIEVE-Score
  SIEVE-Score: interaction energy-based virtual screening method based on random forest.
  ☆15Updated last year
• issararab / CToxPred
  Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2
  ☆19Updated 9 months ago
• harry-maan / gmx_qk
  ☆21Updated 7 months ago
• sekijima-lab / mermaid
  ☆12Updated 3 years ago
• jacquesboitreaud / OptiMol
  Optimization of binding affinities in chemical space for drug discovery
  ☆35Updated 2 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• molecularmodelingsection / SuMD
  Python code to run Supervised Molecular Dynamics (SuMD) simulations
  ☆15Updated last year
• FatimaNoor74 / VirtuDockDL
  ☆18Updated 9 months ago
• otayfuroglu / deepQM
  ☆28Updated 2 months ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆49Updated 2 months ago
• DIFACQUIM / ECIF
  Extended Connectivity Interaction Features
  ☆30Updated 3 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 2 years ago
• NiBoyang / AutoDock-SS
  Use AutoDock for Ligand-based Virtual Screening
  ☆22Updated 10 months ago
• karanicolaslab / PROTAC_ternary
  ☆18Updated 3 years ago
• grisoniFr / whales_descriptors
  python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
  ☆26Updated 3 years ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆23Updated 3 years ago
• oxpig / MolSnapper
  ☆48Updated 2 months ago
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆17Updated last month
• deep-scaffold / deep_scaffold
  ☆26Updated 5 years ago
• Brian-hongyan / DeepCoSI
  DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
  ☆13Updated last year
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆45Updated last month