Assessing the impact of generative AI on medicinal chemistry

Ponatinib: a novel multi-tyrosine kinase inhibitor against human malignancies

(2019) Fiona H Tan et al.   OncoTargets and Therapy

GuacaMol: Benchmarking Models for de Novo Molecular Design

(2019) Nathan Brown et al.   Journal of Chemical Information and Modeling

Autonomous Molecular Design: Then and Now

(2019) Tanja Dimitrov et al.   ACS Applied Materials & Interfaces

Applications of machine learning in drug discovery and development

(2019) Jessica Vamathevan et al.   NATURE REVIEWS DRUG DISCOVERY

Deep learning enables rapid identification of potent DDR1 kinase inhibitors

(2019) Alex Zhavoronkov et al.   NATURE BIOTECHNOLOGY

Deep Generative Models for Molecular Science

(2018) Peter B. Jørgensen et al.   Molecular Informatics

Generative Models for Artificially-intelligent Molecular Design

(2018) Gisbert Schneider   Molecular Informatics

De Novo Design of Bioactive Small Molecules by Artificial Intelligence

(2018) Daniel Merk et al.   Molecular Informatics

Adversarial Threshold Neural Computer for Molecular de Novo Design

(2018) Evgeny Putin et al.   MOLECULAR PHARMACEUTICS

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

(2018) Rafael Gómez-Bombarelli et al.   ACS Central Science

druGAN: An Advanced Generative Adversarial Autoencoder Model for de Novo Generation of New Molecules with Desired Molecular Properties in Silico

(2017) Artur Kadurin et al.   MOLECULAR PHARMACEUTICS

Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks

(2017) Marwin H. S. Segler et al.   ACS Central Science

Mastering the game of Go with deep neural networks and tree search

(2016) David Silver et al.   NATURE

Structural Mechanisms Determining Inhibition of the Collagen Receptor DDR1 by Selective and Multi-Targeted Type II Kinase Inhibitors

(2014) Peter Canning et al.   JOURNAL OF MOLECULAR BIOLOGY

Discovery and Optimization of 3-(2-(Pyrazolo[1,5-a]pyrimidin-6-yl)ethynyl)benzamides as Novel Selective and Orally Bioavailable Discoidin Domain Receptor 1 (DDR1) Inhibitors

(2013) Mingshan Gao et al.   JOURNAL OF MEDICINAL CHEMISTRY

Computational Medicinal Chemistry

(2010) Martin Stahl et al.   JOURNAL OF MEDICINAL CHEMISTRY