Use of Reduced Graphs To Encode Bioisosterism for Similarity-Based Virtual Screening-Reference-Cited by-同舟云学术

Use of Reduced Graphs To Encode Bioisosterism for Similarity-Based Virtual Screening

Published:2009-06-01 Issue:6 Volume:49 Page:1330-1346
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Birchall Kristian¹,Gillet Valerie J.¹,Willett Peter¹,Ducrot Pierre²,Luttmann Claude³

Affiliation:

1. Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, 211 Portobello Street, Sheffield S1 4DP, United Kingdom

2. Discngine, 102 Avenue Gaston Roussel, 93230 Romainville, France

3. Chemical and Analytical Sciences, Sanofi-Aventis, 94400 Vitry-sur-Seine, France

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/ci900078h

Reference41 articles.

1. Handbook of Chemoinformatics

2. An Introduction To Chemoinformatics

3. From chemical documentation to chemoinformatics: 50 years of chemical information science

4. Friedman, H. L.Influence of Isosteric Replacements Upon Biological Activity 206;National Academy of Sciences-USA:Washington, DC, 1951; pp295−300.

Cited by 26 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. Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation;Journal of Cheminformatics;2022-08-04

2. Pharmacore maping based on docking, ADME/toxicity, virtual screening on 3,5-dimethyl-1,3,4-hexanetriol and dodecanoic acid derivates for anticancer inhibitors;Journal of Biomolecular Structure and Dynamics;2020-06-22

3. Chiral Graphs: Reduced Representations of Ligand Scaffolds for Stereoselective Biomolecular Recognition, Drug Design, and Enhanced Exploration of Chemical Structure Space;ChemMedChem;2019-03-21

4. De Novo Molecule Design by Translating from Reduced Graphs to SMILES;Journal of Chemical Information and Modeling;2018-12-11

5. Bioisosteric Replacements Extracted from High-Quality Structures in the Protein Databank;ChemMedChem;2018-02-12