A merged molecular representation deep learning method for blood–brain barrier permeability prediction

A hybrid CNN–SVM classifier for weed recognition in winter rape field

(2022) Tao Tao et al.   Plant Methods

HistoNet: A Deep Learning-Based Model of Normal Histology

(2021) Holger Hoefling et al.   TOXICOLOGIC PATHOLOGY

SMILES Pair Encoding: A Data-Driven Substructure Tokenization Algorithm for Deep Learning

(2021) Xinhao Li et al.   Journal of Chemical Information and Modeling

mRNALocater: Enhance the prediction accuracy of eukaryotic mRNA subcellular localization by using model fusion strategy

(2021) Qiang Tang et al.   MOLECULAR THERAPY

Prediction of the Blood–Brain Barrier (BBB) Permeability of Chemicals Based on Machine-Learning and Ensemble Methods

(2021) Lili Liu et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Algebraic graph-assisted bidirectional transformers for molecular property prediction

(2021) Dong Chen et al.   Nature Communications

Quantum Artificial Neural Network Approach to Derive a Highly Predictive 3D-QSAR Model for Blood–Brain Barrier Passage

(2021) Taeho Kim et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

A curated diverse molecular database of blood-brain barrier permeability with chemical descriptors

(2021) Fanwang Meng et al.   Scientific Data

Exploring chemical space using natural language processing methodologies for drug discovery

(2020) Hakime Öztürk et al.   DRUG DISCOVERY TODAY

Drug-pathway association prediction: from experimental results to computational models

(2020) Chun-Chun Wang et al.   BRIEFINGS IN BIOINFORMATICS

One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome

(2020) Alice Capecchi et al.   Journal of Cheminformatics

Anticancer drug synergy prediction in understudied tissues using transfer learning

(2020) Yejin Kim et al.   JOURNAL OF THE AMERICAN MEDICAL INFORMATICS ASSOCIATION

An automatic approach based on CNN architecture to detect Covid-19 disease from chest X-ray images

(2020) Swati Hira et al.   APPLIED INTELLIGENCE

Predicting Blood–Brain Barrier Permeability of Marine-Derived Kinase Inhibitors Using Ensemble Classifiers Reveals Potential Hits for Neurodegenerative Disorders

(2019) Fabien Plisson et al.   Marine Drugs

Application of separation methods for in vitro prediction of blood–brain barrier permeability—The state of the art

(2019) Krzesimir Ciura et al.   JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS

Getting to the brain

(2018) Maria Giuseppina Baratta   Nature Nanotechnology

Current Strategies for Brain Drug Delivery

(2018) Xiaowei Dong   Theranostics

In Silico Prediction of Blood-Brain Barrier Permeability of Compounds by Machine Learning and Resampling Methods

(2018) Zhuang Wang et al.   ChemMedChem

Protein Family-Specific Models Using Deep Neural Networks and Transfer Learning Improve Virtual Screening and Highlight the Need for More Data

(2018) Fergus Imrie et al.   Journal of Chemical Information and Modeling

In silico modeling on ADME properties of natural products: Classification models for blood-brain barrier permeability, its application to traditional Chinese medicine and in vitro experimental validation

(2017) Xiuqing Zhang et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Molecular graph convolutions: moving beyond fingerprints

(2016) Steven Kearnes et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Drug–target interaction prediction: databases, web servers and computational models

(2015) Xing Chen et al.   BRIEFINGS IN BIOINFORMATICS

The Blood–Brain Barrier

(2015) Richard Daneman et al.   Cold Spring Harbor Perspectives in Biology

Endocytosis of Nanomedicines: The Case of Glycopeptide Engineered PLGA Nanoparticles

(2015) Antonietta Vilella et al.   Pharmaceutics

A Method to Predict Blood-Brain Barrier Permeability of Drug-Like Compounds Using Molecular Dynamics Simulations

(2014) Timothy S. Carpenter et al.   BIOPHYSICAL JOURNAL

Development, maintenance and disruption of the blood-brain barrier

(2013) Birgit Obermeier et al.   NATURE MEDICINE

Targeted Delivery of Nano-Therapeutics for Major Disorders of the Central Nervous System

(2013) Huile Gao et al.   PHARMACEUTICAL RESEARCH

JSME: a free molecule editor in JavaScript

(2013) Bruno Bienfait et al.   Journal of Cheminformatics

A Bayesian Approach to in Silico Blood-Brain Barrier Penetration Modeling

(2012) Ines Filipa Martins et al.   Journal of Chemical Information and Modeling

In-silico prediction of blood–brain barrier permeability

(2012) A. Yan et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Modern methods for delivery of drugs across the blood–brain barrier

(2011) Yan Chen et al.   ADVANCED DRUG DELIVERY REVIEWS

Evaluation of various PAMPA models to identify the most discriminating method for the prediction of BBB permeability

(2010) Jurgen Mensch et al.   EUROPEAN JOURNAL OF PHARMACEUTICS AND BIOPHARMACEUTICS

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

Molecular Fingerprint Recombination: Generating Hybrid Fingerprints for Similarity Searching from Different Fingerprint Types

(2009) Britta Nisius et al.   ChemMedChem

In vivo, in vitro and in silico methods for small molecule transfer across the BBB

(2009) Jurgen Mensch et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

Structure and function of the blood–brain barrier

(2009) N. Joan Abbott et al.   NEUROBIOLOGY OF DISEASE

Comparison of blood–brain barrier permeability assays: in situ brain perfusion, MDR1-MDCKII and PAMPA-BBB

(2008) Li Di et al.   JOURNAL OF PHARMACEUTICAL SCIENCES