Comparison of ultra-fast 2D and 3D ligand and target descriptors for side effect prediction and network analysis in polypharmacology
Author:
Affiliation:
1. InhibOx Ltd; Oxford Centre for Innovation; Oxford; UK
2. Unidad de Bioinformática; Centro de Biología Molecular Severo Ochoa (CSIC/UAM); Madrid; Spain
3. Departamento de Ciencias Biomédicas; Universidad de Alcalá; Madrid; Spain
Publisher
Wiley
Subject
Pharmacology
Link
http://onlinelibrary.wiley.com/wol1/doi/10.1111/bph.12294/fullpdf
Reference50 articles.
1. Exploring polypharmacology using a ROCS-based target fishing approach;AbdulHameed;J Chem Inf Model,2012
2. Gapped BLAST and PSI-BLAST: a new generation of protein database search programs;Altschul;Nucleic Acids Res,1997
3. ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics;Armstrong;J Comput Aided Mol Des,2010
4. Ultrafast shape recognition to search compound databases for similar molecular shapes;Ballester;J Comput Chem,2007
5. Ultrafast shape recognition: evaluating a new ligand-based virtual screening technology;Ballester;J Mol Graph Model,2009
Cited by 15 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. Implementation of SMILES2Vec-based LSTM for Predicting Drug Side Effects: Case Study of Hepatobiliary Disorder;2023 International Conference on Data Science and Its Applications (ICoDSA);2023-08-09
2. A multi-reference poly-conformational method for in silico design, optimization, and repositioning of pharmaceutical compounds illustrated for selected SARS-CoV-2 ligands;PeerJ;2022-11-24
3. Concepts and applications of chemical fingerprint for hit and lead screening;Drug Discovery Today;2022-11
4. Promiscuous or Dirty drug with Multifunctional Druggability nature of Curcumin (Curcuma longa Linn.); Repurposing in propranolol withdrawal-induced OCD related Anxiety: A promising drug discovery besides One-Drug-One-Receptor approach via in silico in vivo studies;Research Journal of Pharmacy and Technology;2022-07-29
5. Computational tools in cheminformatics;Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences;2021
1.学者识别学者识别
2.学术分析学术分析
3.人才评估人才评估
"同舟云学术"是以全球学者为主线，采集、加工和组织学术论文而形成的新型学术文献查询和分析系统，可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容，当前同舟云学术共收录了国内外主流学术期刊6万余种，收集的期刊论文及会议论文总量共计约1.5亿篇，并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询！咨询电话：010-8811{复制后删除}0370
www.globalauthorid.com
TOP
Copyright © 2019-2024 北京同舟云网络信息技术有限公司 京公网安备11010802033243号 京ICP备18003416号-3