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Drug Discovery

53 papers with code ยท Medical

Drug discovery is the task of applying machine learning to discover new candidate drugs.

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Uncertainty Quantification Using Neural Networks for Molecular Property Prediction

20 May 2020

While we believe these results show that existing UQ methods are not sufficient for all common use-cases and demonstrate the benefits of further research, we conclude with a practical recommendation as to which existing techniques seem to perform well relative to others.

DRUG DISCOVERY MOLECULAR PROPERTY PREDICTION

A Minimal-Input Multilayer Perceptron for Predicting Drug-Drug Interactions Without Knowledge of Drug Structure

20 May 2020

The necessity of predictive models in the drug discovery industry cannot be understated.

DRUG DISCOVERY

Multi-View Self-Attention for Interpretable Drug-Target Interaction Prediction

1 May 2020

In machine learning approaches, the numerical representation of molecules is vital to the performance of the model.

DRUG DISCOVERY REPRESENTATION LEARNING

MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction

23 Apr 2020

Drug target interaction (DTI) prediction is a foundational task for in silico drug discovery, which is costly and time-consuming due to the need of experimental search over large drug compound space.

DRUG DISCOVERY REPRESENTATION LEARNING

Application and Assessment of Deep Learning for the Generation of Potential NMDA Receptor Antagonists

31 Mar 2020

Uncompetitive antagonists of the N-methyl D-aspartate receptor (NMDAR) have demonstrated therapeutic benefit in the treatment of neurological diseases such as Parkinson's and Alzheimer's, but some also cause dissociative effects that have led to the synthesis of illicit drugs.

DRUG DISCOVERY

Autonomous discovery in the chemical sciences part I: Progress

30 Mar 2020

This two-part review examines how automation has contributed to different aspects of discovery in the chemical sciences.

DRUG DISCOVERY

Towards Better Opioid Antagonists Using Deep Reinforcement Learning

26 Mar 2020

Naloxone, an opioid antagonist, has been widely used to save lives from opioid overdose, a leading cause for death in the opioid epidemic.

DRUG DISCOVERY

Site2Vec: a reference frame invariant algorithm for vector embedding of protein-ligand binding sites

18 Mar 2020

Understanding the physicochemical properties of ligand-binding sites is very important in the field of drug discovery as well as understanding biological systems.

DRUG DISCOVERY

Meta-Learning Initializations for Low-Resource Drug Discovery

12 Mar 2020

Building in silico models to predict chemical properties and activities is a crucial step in drug discovery.

DRUG DISCOVERY FEW-SHOT LEARNING

ParasNet: Fast Parasites Detection with Neural Networks

26 Feb 2020

Deep learning has dramatically improved the performance in many application areas such as image classification, object detection, speech recognition, drug discovery and etc since 2012.

DRUG DISCOVERY IMAGE CLASSIFICATION OBJECT DETECTION SPEECH RECOGNITION