Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.
☆13Aug 12, 2025Updated 6 months ago
Alternatives and similar repositories for B3clf
Users that are interested in B3clf are comparing it to the libraries listed below
Sorting:
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆73Sep 10, 2025Updated 5 months ago
- Python library for selecting diverse data subsets for machine-learning. Webserver: https://huggingface.co/spaces/QCDevs/Selector.☆34Feb 23, 2026Updated last week
- DeePred-BBB is a deep Neural network-based model for prediction of blood brain barrier permeability of compounds using Simplified Molecul…☆25Apr 23, 2023Updated 2 years ago
- ☆11Aug 3, 2023Updated 2 years ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆14Apr 22, 2021Updated 4 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆18May 3, 2024Updated last year
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆12Feb 24, 2022Updated 4 years ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.☆51May 7, 2025Updated 9 months ago
- Introduction to Quantum Mechanics for Chemists☆59Updated this week
- Prediction of pKa from chemical structure using machine learning approaches，molecular similarity and so on☆24Jun 17, 2024Updated last year
- Multi-layer perceptron model for photo-voltaic material properties prediction.☆26Dec 8, 2022Updated 3 years ago
- We introduce ibm/biomed.omics.bl.sm.ma-ted-458m. A biomedical foundation model trained over 2 billion biological samples across multiple …☆42Updated this week
- Next-generation sequencing analysis pipelines & scrips☆10Nov 25, 2020Updated 5 years ago
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 3 months ago
- Recognising hand-drawn molecules with neural networks☆32Nov 5, 2022Updated 3 years ago
- Drug Response Variational Autoencoder☆34Apr 4, 2019Updated 6 years ago
- Deep Generative Models for Drug Combination (Graph Set) Generation given Hierarchical Disease Network Embedding☆31Mar 25, 2023Updated 2 years ago
- We apply deep learning approaches to accurately identify 30 common bacterial pathogens, achieving an average isolate-level accuracy of ov…☆13Feb 27, 2021Updated 5 years ago
- This repository contains a QSAR model that predicts the ability of a chemical compound to inhibit the gene associated with Alzheimer's, B…☆11Oct 1, 2021Updated 4 years ago
- gmx_corr converts the covariance matrix which is produced by GROMACS covar to cross correlation matrix and creates a heat map figure.☆11Oct 11, 2022Updated 3 years ago
- Developing a Deep learning classification-based model for screening pharmaceutical compounds with hERG inhibitory activity (cardiotoxicit…☆14Oct 2, 2024Updated last year
- ADS1263 bare-metal driver for MCUs☆11May 17, 2018Updated 7 years ago
- AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules☆10Mar 16, 2020Updated 5 years ago
- The Density Functional Theory for Electrolyte Solutions☆10Sep 13, 2022Updated 3 years ago
- Hackintosh for Lenovo ThinkCentre M90n-1☆10Aug 10, 2020Updated 5 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Nov 5, 2025Updated 3 months ago
- Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds☆10Jun 16, 2020Updated 5 years ago
- ☆10Apr 22, 2019Updated 6 years ago
- Detect and identify different species of harmful algae within natural water in real-time with AI and a camera (i.e., ESP32-CAM, smartphon…☆14Jul 27, 2025Updated 7 months ago
- Python implementation of various 2D and 3D compactness measures.☆10Aug 17, 2022Updated 3 years ago
- A benchmark on predicting how small molecules change gene expression in different cell types.☆15Jul 4, 2025Updated 7 months ago
- ☆16Dec 15, 2024Updated last year
- Training material for the GWAS Catalog REST API workshop☆13May 22, 2023Updated 2 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Feb 20, 2026Updated last week
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 3 years ago
- A program for the conformational search in flexible acyclic molecules☆10Jul 12, 2022Updated 3 years ago
- An algorithm that carries out both large-loop and small-loop TEM modeling.☆11Jan 4, 2022Updated 4 years ago
- Principal Interacting Orbital☆16Jul 19, 2022Updated 3 years ago