DeepAI AI Chat
Log In Sign Up

Generative chemistry: drug discovery with deep learning generative models

by   Yuemin Bian, et al.

The de novo design of molecular structures using deep learning generative models introduces an encouraging solution to drug discovery in the face of the continuously increased cost of new drug development. From the generation of original texts, images, and videos, to the scratching of novel molecular structures, the incredible creativity of deep learning generative models surprised us about the height machine intelligence can achieve. The purpose of this paper is to review the latest advances in generative chemistry which relies on generative modeling to expedite the drug discovery process. This review starts with a brief history of artificial intelligence in drug discovery to outline this emerging paradigm. Commonly used chemical databases, molecular representations, and tools in cheminformatics and machine learning are covered as the infrastructure for the generative chemistry. The detailed discussions on utilizing cutting-edge generative architectures, including recurrent neural network, variational autoencoder, adversarial autoencoder, and generative adversarial network for compound generation are focused. Challenges and future perspectives follow.


page 5

page 12

page 14

page 20


Generative Models for Automatic Chemical Design

Materials discovery is decisive for tackling urgent challenges related t...

An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design

As a promising tool to navigate in the vast chemical space, artificial i...

3D pride without 2D prejudice: Bias-controlled multi-level generative models for structure-based ligand design

Generative models for structure-based molecular design hold significant ...

Disentangle VAE for Molecular Generation

Automatic molecule generation plays an important role on drug discovery ...

Drug discovery with explainable artificial intelligence

Deep learning bears promise for drug discovery, including advanced image...

A biologically-inspired evaluation of molecular generative machine learning

While generative models have recently become ubiquitous in many scientif...

A Systematic Assessment of Deep Learning Models for Molecule Generation

In recent years the scientific community has devoted much effort in the ...