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Drug Discovery

53 papers with code · Medical

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

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Latest papers with code

Improved Protein-ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference

17 May 2020LLNL/FAST

We present fusion models to benefit from different feature representations of two neural network models to improve the binding affinity prediction.

DRUG DISCOVERY

3
17 May 2020

Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning

26 Apr 202099andBeyond/Apollo1060

Over the last decade, there has been significant progress in the field of machine learning for de novo drug design, particularly in deep generative models.

DRUG DISCOVERY

16
26 Apr 2020

DeepSIBA: Chemical Structure-based Inference of Biological Alterations

1 Apr 2020BioSysLab/deepSIBA

Finally, we present a novel inference approach, where the trained models are used to estimate the signaling pathways affected by a compound perturbation in a specific cell line, using only its chemical structure as input.

DRUG DISCOVERY

0
01 Apr 2020

DeepGS: Deep Representation Learning of Graphs and Sequences for Drug-Target Binding Affinity Prediction

31 Mar 2020jacklin18/DeepGS

Recently, with the increasing amount of affinity data available and the success of deep representation learning models on various domains, deep learning techniques have been applied to DTA prediction.

DRUG DISCOVERY REPRESENTATION LEARNING

0
31 Mar 2020

Large-scale ligand-based virtual screening for SARS-CoV-2 inhibitors using deep neural networks

25 Mar 2020ml-jku/sars-cov-inhibitors-chemai

Due to the current severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic, there is an urgent need for novel therapies and drugs.

DRUG DISCOVERY

34
25 Mar 2020

Molecule Attention Transformer

19 Feb 2020ardigen/MAT

Designing a single neural network architecture that performs competitively across a range of molecule property prediction tasks remains largely an open challenge, and its solution may unlock a widespread use of deep learning in the drug discovery industry.

DRUG DISCOVERY

66
19 Feb 2020

Hierarchical Generation of Molecular Graphs using Structural Motifs

8 Feb 2020wengong-jin/hgraph2graph

Indeed, as we demonstrate, their performance degrades significantly for larger molecules.

DRUG DISCOVERY GRAPH GENERATION

42
08 Feb 2020

Directional Message Passing for Molecular Graphs

ICLR 2020 klicperajo/dimenet

We propose a message passing scheme analogous to belief propagation, which uses the directional information by transforming messages based on the angle between them.

DRUG DISCOVERY FORMATION ENERGY

39
01 Jan 2020

JAX, M.D.: End-to-End Differentiable, Hardware Accelerated, Molecular Dynamics in Pure Python

9 Dec 2019google/jax-md

Finally, since all of the simulation code is written in Python, researchers can have unprecedented flexibility in setting up experiments without having to edit any low-level C++ or CUDA code.

DRUG DISCOVERY

207
09 Dec 2019

Drug-Target Indication Prediction by Integrating End-to-End Learning and Fingerprints

3 Dec 2019bbrighttaer/ivpgan

Computer-Aided Drug Discovery research has proven to be a promising direction in drug discovery.

DRUG DISCOVERY

2
03 Dec 2019