Machine learning directed drug formulation development

Not only in silico drug discovery: Molecular modeling towards in silico drug delivery formulations

(2021) Tommaso Casalini   JOURNAL OF CONTROLLED RELEASE

Beyond Ternary OPV: High‐Throughput Experimentation and Self‐Driving Laboratories Optimize Multicomponent Systems

(2020) Stefan Langner et al.   ADVANCED MATERIALS

A Deep Learning Approach to Antibiotic Discovery

(2020) Jonathan M. Stokes et al.   CELL

Application of machine learning to predict monomer retention of therapeutic proteins after long term storage

(2020) Lorenzo Gentiluomo et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Improved protein structure prediction using potentials from deep learning

(2020) Andrew W. Senior et al.   NATURE

International evaluation of an AI system for breast cancer screening

(2020) Scott Mayer McKinney et al.   NATURE

De novo generation of hit-like molecules from gene expression signatures using artificial intelligence

(2020) Oscar Méndez-Lucio et al.   Nature Communications

Predicting drug/phospholipid complexation by the lightGBM method

(2020) Haoshi Gao et al.   CHEMICAL PHYSICS LETTERS

The impact of endogenous gastrointestinal molecules on the dissolution and precipitation of orally delivered hydrophobic APIs

(2020) Pauric Bannigan et al.   Expert Opinion on Drug Delivery

Self-driving laboratory for accelerated discovery of thin-film materials

(2020) B. P. MacLeod et al.   Science Advances

Can machine learning predict drug nanocrystals?

(2020) Yuan He et al.   JOURNAL OF CONTROLLED RELEASE

Modeling, design, and machine learning-based framework for optimal injectability of microparticle-based drug formulations

(2020) Morteza Sarmadi et al.   Science Advances

Delivering the power of nanomedicine to patients today

(2020) Matthieu Germain et al.   JOURNAL OF CONTROLLED RELEASE

Digitizing Chemistry Using the Chemical Processing Unit: From Synthesis to Discovery

(2020) Liam Wilbraham et al.   ACCOUNTS OF CHEMICAL RESEARCH

Clinically established biodegradable long acting injectables: An industry perspective

(2020) Christian Isalomboto Nkanga et al.   ADVANCED DRUG DELIVERY REVIEWS

Molecular simulation as a computational pharmaceutics tool to predict drug solubility, solubilization processes and partitioning

(2019) Shakhawath Hossain et al.   EUROPEAN JOURNAL OF PHARMACEUTICS AND BIOPHARMACEUTICS

Predicting Complexation Performance between Cyclodextrins and Guest Molecules by Integrated Machine learning and Molecular Modeling Techniques

(2019) Qianqian Zhao et al.   Acta Pharmaceutica Sinica B

Analyzing Learned Molecular Representations for Property Prediction

(2019) Kevin Yang et al.   Journal of Chemical Information and Modeling

Injectable, long-acting PLGA formulations: Analyzing PLGA and understanding microparticle formation

(2019) Kinam Park et al.   JOURNAL OF CONTROLLED RELEASE

Successful oral delivery of poorly water-soluble drugs both depends on the intraluminal behavior of drugs and of appropriate advanced drug delivery systems

(2019) Ben J. Boyd et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Application of interpretable artificial neural networks to early monoclonal antibodies development

(2019) Lorenzo Gentiluomo et al.   EUROPEAN JOURNAL OF PHARMACEUTICS AND BIOPHARMACEUTICS

Data Mining Approach for Extraction of Useful Information About Biologically Active Compounds from Publications

(2019) Olga A. Tarasova et al.   Journal of Chemical Information and Modeling

Deep learning enables rapid identification of potent DDR1 kinase inhibitors

(2019) Alex Zhavoronkov et al.   NATURE BIOTECHNOLOGY

Predicting physical stability of solid dispersions by machine learning techniques

(2019) Run Han et al.   JOURNAL OF CONTROLLED RELEASE

Materials for oral delivery of proteins and peptides

(2019) Tyler D. Brown et al.   Nature Reviews Materials

Deep Neural Networks Improve Radiologists’ Performance in Breast Cancer Screening

(2019) Nan Wu et al.   IEEE TRANSACTIONS ON MEDICAL IMAGING

Cheminformatics in Drug Discovery, an Industrial Perspective

(2018) Hongming Chen et al.   Molecular Informatics

Predicting oral disintegrating tablet formulations by neural network techniques

(2018) Run Han et al.   Asian Journal of Pharmaceutical Sciences

Inverse molecular design using machine learning: Generative models for matter engineering

(2018) Benjamin Sanchez-Lengeling et al.   SCIENCE

Deep learning for in vitro prediction of pharmaceutical formulations

(2018) Yilong Yang et al.   Acta Pharmaceutica Sinica B

Application of machine learning in prediction of hydrotrope-enhanced solubilisation of indomethacin

(2017) Safa A. Damiati et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Optimizing Chemical Reactions with Deep Reinforcement Learning

(2017) Zhenpeng Zhou et al.   ACS Central Science

THPdb: Database of FDA-approved peptide and protein therapeutics

(2017) Salman Sadullah Usmani et al.   PLoS One

Quality by design case study 1: Design of 5-fluorouracil loaded lipid nanoparticles by the W/O/W double emulsion — Solvent evaporation method

(2016) Gulin Amasya et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Role of Molecular Dynamics and Related Methods in Drug Discovery

(2016) Marco De Vivo et al.   JOURNAL OF MEDICINAL CHEMISTRY

Accurate calculation of the absolute free energy of binding for drug molecules

(2016) Matteo Aldeghi et al.   Chemical Science

Computational Intelligence Modeling of the Macromolecules Release from PLGA Microspheres—Focus on Feature Selection

(2016) Hossam M. Zawbaa et al.   PLoS One

Optimization of controlled release nanoparticle formulation of verapamil hydrochloride using artificial neural networks with genetic algorithm and response surface methodology

(2015) Yongqiang Li et al.   EUROPEAN JOURNAL OF PHARMACEUTICS AND BIOPHARMACEUTICS

Polymeric nanoparticles and microparticles for the delivery of peptides, biologics, and soluble therapeutics

(2015) Robert F. Pagels et al.   JOURNAL OF CONTROLLED RELEASE

Deep learning

(2015) Yann LeCun et al.   NATURE

BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology

(2015) Michael K. Gilson et al.   NUCLEIC ACIDS RESEARCH

PDB-wide collection of binding data: current status of the PDBbind database

(2014) Zhihai Liu et al.   BIOINFORMATICS

Coarse-Graining Methods for Computational Biology

(2013) Marissa G. Saunders et al.   Annual Review of Biophysics

Generalized in vitro-in vivo relationship (IVIVR) model based on artificial neural networks

(2013) Aleksander Mendyk et al.   Drug Design Development and Therapy

Optimization of matrix tablets controlled drug release using Elman dynamic neural networks and decision trees

(2012) Jelena Petrović et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Drug delivery strategies for poorly water-soluble drugs: the industrial perspective

(2011) Peter van Hoogevest et al.   Expert Opinion on Drug Delivery

Design of an expert system for the development and formulation of push–pull osmotic pump tablets containing poorly water-soluble drugs

(2011) Zhi-hong Zhang et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Preparation of biodegradable nanoparticles of tri-block PLA–PEG–PLA copolymer and determination of factors controlling the particle size using artificial neural network

(2011) H. Asadi et al.   JOURNAL OF MICROENCAPSULATION

Are Hydrotropes Distinct from Surfactants?

(2011) Marios Hopkins Hatzopoulos et al.   LANGMUIR

Creation of a Tablet Database Containing Several Active Ingredients and Prediction of Their Pharmaceutical Characteristics Based on Ensemble Artificial Neural Networks

(2010) Keisuke Takagaki et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

Application of dynamic neural networks in the modeling of drug release from polyethylene oxide matrix tablets

(2009) Jelena Petrović et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Artificial neural networks in the optimization of a nimodipine controlled release tablet formulation

(2009) Panagiotis Barmpalexis et al.   EUROPEAN JOURNAL OF PHARMACEUTICS AND BIOPHARMACEUTICS

Protein therapeutics: a summary and pharmacological classification

(2007) Benjamin Leader et al.   NATURE REVIEWS DRUG DISCOVERY