QBMG: quasi-biogenic molecule generator with deep recurrent neural network

Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition

(2018) Sabrina Jaeger et al.   Journal of Chemical Information and Modeling

Recurrent Neural Network Model for Constructive Peptide Design

(2018) Alex T. Müller et al.   Journal of Chemical Information and Modeling

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

Data Resources for the Computer-Guided Discovery of Bioactive Natural Products

(2017) Ya Chen et al.   Journal of Chemical Information and Modeling

Retrospective analysis of natural products provides insights for future discovery trends

(2017) Cameron R. Pye et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

ChemTS: an efficient python library for de novo molecular generation

(2017) Xiufeng Yang et al.   SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS

Molecular de-novo design through deep reinforcement learning

(2017) Marcus Olivecrona et al.   Journal of Cheminformatics

Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks

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

Natural Products as Sources of New Drugs from 1981 to 2014

(2016) David J. Newman et al.   JOURNAL OF NATURAL PRODUCTS

Counting on natural products for drug design

(2016) Tiago Rodrigues et al.   Nature Chemistry

SCUBIDOO: A Large yet Screenable and Easily Searchable Database of Computationally Created Chemical Compounds Optimized toward High Likelihood of Synthetic Tractability

(2015) F. Chevillard et al.   Journal of Chemical Information and Modeling

ZINC 15 – Ligand Discovery for Everyone

(2015) Teague Sterling et al.   Journal of Chemical Information and Modeling

Transfer Learning for Visual Categorization: A Survey

(2015) Ling Shao et al.   IEEE Transactions on Neural Networks and Learning Systems

Natural products as lead structures: chemical transformations to create lead-like libraries

(2013) Mauro Pascolutti et al.   DRUG DISCOVERY TODAY

Coumarin-based drugs: a patent review (2008 – present)

(2012) Christos Kontogiorgis et al.   EXPERT OPINION ON THERAPEUTIC PATENTS

Natural Product-Like Virtual Libraries: Recursive Atom-Based Enumeration

(2011) Melvin J. Yu   Journal of Chemical Information and Modeling

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

Biology-oriented synthesis of a natural-product inspired oxepane collection yields a small-molecule activator of the Wnt-pathway

(2011) S. Basu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Current strategies for diversity-oriented synthesis

(2010) Sivaraman Dandapani et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

The Structure and Pharmacological Functions of Coumarins and Their Derivatives

(2009) L. Wu et al.   CURRENT MEDICINAL CHEMISTRY

Novel Chemical Space Exploration via Natural Products

(2009) Josefin Rosén et al.   JOURNAL OF MEDICINAL CHEMISTRY

Quantifying biogenic bias in screening libraries

(2009) Jérôme Hert et al.   Nature Chemical Biology

Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries

(2007) Peter Ertl et al.   Journal of Chemical Information and Modeling