Volume 34, Issue 7

July 2020

Special Issue: Artificial Intelligence in Chemistry and Drug Design

Issue Editors:

8 articles in this issue

Artificial intelligence in chemistry and drug design
Nathan Brown
Peter Ertl
Nadine Schneider
Editorial 29 May 2020 Pages: 709 - 715
Validating the validation: reanalyzing a large-scale comparison of deep learning and machine learning models for bioactivity prediction
Matthew C. Robinson
Robert C. Glen
Alpha A. Lee
OriginalPaper Open access 20 January 2020 Pages: 717 - 730
Revealing cytotoxic substructures in molecules using deep learning
Henry E. Webel
Talia B. Kimber
Andrea Volkamer
OriginalPaper Open access 16 April 2020 Pages: 731 - 746
BRADSHAW: a system for automated molecular design
Darren V. S. Green
Stephen Pickett
Jonathan Masson
OriginalPaper Open access 21 October 2019 Pages: 747 - 765
Correction to: BRADSHAW: a system for automated molecular design
Darren V. S. Green
Stephen Pickett
Jonathan Masson
Correction 06 November 2019 Pages: 767 - 767
Focused Library Generator: case of Mdmx inhibitors
Zhonghua Xia
Pavel Karpov
Igor V. Tetko
OriginalPaper 01 November 2019 Pages: 769 - 782
Enhancing reaction-based de novo design using a multi-label reaction class recommender
Gian Marco Ghiandoni
Michael J. Bodkin
Valerie J. Gillet
OriginalPaper Open access 28 February 2020 Pages: 783 - 803
Diversifying chemical libraries with generative topographic mapping
Arkadii Lin
Bernd Beck
Alexandre Varnek
OriginalPaper 12 August 2019 Pages: 805 - 815

Search