blood-brain-barrier

There are 10 repositories under blood-brain-barrier topic.

  • BioGenies/peptide-prediction-list

    Collects software dedicated to predicting specific properties of peptides

    Language:Shell50518

  • 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.9b01220)

    Language:Python12215

  • theochem/B3clf

    Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.

    Language:Python8844

  • virtualscreenlab/Sergey-Shityakov

    Virtual laboratory for rational drug design and discovery at the blood-brain barrier supervised by Prof. Dr. Sergey Shityakov from Wuerzburg University, Germany

    Language:Python6107

  • ayushnoori/molecule-synthesis

    Multi-objective generative AI for designing novel brain-targeting small molecules.

    Language:Jupyter Notebook4500

  • andresilvapimentel/bbbp-explainer

    BBBP Explainer is a code to generate structural alerts of blood-brain barrier penetrating and non-penetrating drugs using Local Interpretable Model-Agnostic Explanations (LIME) of machine learning models from BBBP dataset.

    Language:Jupyter Notebook3201

  • virtualscreenlab/Drug-Design-at-BBB-

    Antipsychotic drugs or neuroleptics are widely used in the treatment of psychosis as a manifestation of schizophrenia and bipolar disorder. However, their effectiveness largely depends on the blood-brain barrier (BBB) permeation (pharmacokinetics, PK) and drug-receptor pharmacodynamics (PD). Therefore, in this study, we developed and implemented the in silico pipeline to design novel compounds as leads using the standard drug scaffolds with improved PK/PD properties from the standard scaffolds. As a result, the haloperidol (HAL) derivative was identified as a “magic shotgun” lead compound with better affinity to the 5-HT2A, 5-HT1D, D2, D3, and 5-HT1B receptors than the control molecule. Additionally, this hit substance was predicted to possess similar BBB permeation properties and much lower toxicological profiles in comparison to HAL. Overall, the proposed rational drug design platform for novel antipsychotic drugs based on the BBB permeation and receptor binding might be an invaluable asset for a medicinal chemist or translational pharmacologist.

    2100

  • GeorgeIniatis/Blood_Brain_Barrier_Drug_Prediction

    Individual project for 4th year where models were trained to predict whether a drug can pass through the Blood-Brain Barrier using its chemical properties but also its side effects and indications. Notebooks & Streamlit App Available

    Language:Jupyter Notebook1101

  • preste-ai/Blood-Brain-Barrier

    A modelisation of Blood Brain Barrier permeability through active transporters

    Language:Python1200

  • ayushnoori/graph-bbb

    Graph molecular learning to predict blood-brain-barrier penetration and CNS drug delivery.

    Language:Jupyter Notebook20