DeepFrag: a deep convolutional neural network for fragment-based lead optimization-Reference-Cited by-同舟云学术

DeepFrag: a deep convolutional neural network for fragment-based lead optimization

Published:2021 Issue:23 Volume:12 Page:8036-8047
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Green Harrison¹²³⁴^ORCID,Koes David R.⁵²³⁴,Durrant Jacob D.¹²³⁴^ORCID

Affiliation:

1. Department of Biological Sciences

2. University of Pittsburgh

3. Pittsburgh

4. USA

5. Department of Computational and Systems Biology

Abstract

DeepFrag is a machine-learning model designed to assist with lead optimization. It recommends appropriate fragment additions given the 3D structures of a protein receptor and bound small-molecule ligand.

Funder

National Institute of General Medical Sciences

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/SC/D1SC00163A

Reference44 articles.

1. J. Gomes , B.Ramsundar , E. N.Feinberg and V. S.Pande , 2017 , arXiv:1703.10603

2. Development and evaluation of a deep learning model for protein–ligand binding affinity prediction

3. DeltaDelta neural networks for lead optimization of small molecule potency

4. I. Wallach , M.Dzamba and A.Heifets , 2015 , arXiv:1510.02855

5. Protein–Ligand Scoring with Convolutional Neural Networks

Cited by 45 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Simulation- and AI-directed optimization of 4,6-substituted 1,3,5-triazin-2(1H)-ones as inhibitors of human DNA topoisomerase IIα;Computational and Structural Biotechnology Journal;2024-12

2. Structure-Based Drug Design with a Deep Hierarchical Generative Model;Journal of Chemical Information and Modeling;2024-07-26

3. Augmenting optimization-based molecular design with graph neural networks;Computers & Chemical Engineering;2024-07

4. MolModa: accessible and secure molecular docking in a web browser;Nucleic Acids Research;2024-05-23

5. FragGrow: A Web Server for Structure-Based Drug Design by Fragment Growing within Constraints;Journal of Chemical Information and Modeling;2024-05-10