The hitchhiker's guide to deep learning driven generative chemistry
This microperspective covers the most recent research outcomes of artificial intelligence (AI)
generated molecular structures from the point of view of the medicinal chemist. The main …
generated molecular structures from the point of view of the medicinal chemist. The main …
Deep learning for molecular generation
Y Xu, K Lin, S Wang, L Wang, C Cai… - Future medicinal …, 2019 - Taylor & Francis
De novo drug design aims to generate novel chemical compounds with desirable chemical
and pharmacological properties from scratch using computer-based methods. Recently …
and pharmacological properties from scratch using computer-based methods. Recently …
Impact of artificial intelligence on compound discovery, design, and synthesis
As in other areas, artificial intelligence (AI) is heavily promoted in different scientific fields,
including chemistry. Although chemistry traditionally tends to be a conservative field and …
including chemistry. Although chemistry traditionally tends to be a conservative field and …
Deep learning applied to ligand-based de novo drug design
F Palazzesi, A Pozzan - Artificial intelligence in drug design, 2022 - Springer
In the latest years, the application of deep generative models to suggest virtual compounds
is becoming a new and powerful tool in drug discovery projects. The idea behind this review …
is becoming a new and powerful tool in drug discovery projects. The idea behind this review …
Deep generative molecular design reshapes drug discovery
Recent advances and accomplishments of artificial intelligence (AI) and deep generative
models have established their usefulness in medicinal applications, especially in drug …
models have established their usefulness in medicinal applications, especially in drug …
Reinvent 4: Modern AI–driven generative molecule design
REINVENT 4 is a modern open-source generative AI framework for the design of small
molecules. The software utilizes recurrent neural networks and transformer architectures to …
molecules. The software utilizes recurrent neural networks and transformer architectures to …
Generative molecular design in low data regimes
Generative machine learning models sample molecules from chemical space without the
need for explicit design rules. To enable the generative design of innovative molecular …
need for explicit design rules. To enable the generative design of innovative molecular …
ChemistGA: a chemical synthesizable accessible molecular generation algorithm for real-world drug discovery
Many deep learning (DL)-based molecular generative models have been proposed to
design novel molecules. These models may perform well on benchmarks, but they usually …
design novel molecules. These models may perform well on benchmarks, but they usually …
Generative deep learning for targeted compound design
In the past few years, de novo molecular design has increasingly been using generative
models from the emergent field of Deep Learning, proposing novel compounds that are …
models from the emergent field of Deep Learning, proposing novel compounds that are …
Automated de novo design in medicinal chemistry: which types of chemistry does a generative neural network learn?
C Grebner, H Matter, AT Plowright… - Journal of Medicinal …, 2020 - ACS Publications
Artificial intelligence offers promising solutions for property prediction, compound design,
and retrosynthetic planning, which are expected to significantly accelerate the search for …
and retrosynthetic planning, which are expected to significantly accelerate the search for …