Literature DB >> 31279568

Artificial Intelligence: A Novel Approach for Drug Discovery.

Óscar Díaz1, James A R Dalton1, Jesús Giraldo2.   

Abstract

Molecular dynamics (MD) simulations can mechanistically explain receptor function. However, the enormous data sets that they may imply can be a hurdle. Plante and colleagues (Molecules, 2019) recently described a machine learning approach to the analysis of MD simulations. The approach successfully classified ligands and identified functional receptor motifs and thus it seems promising for mechanism-based drug discovery.
Copyright © 2019 Elsevier Ltd. All rights reserved.

Keywords:  GPCR; agonist; biased signaling; drug design; machine learning; molecular dynamics

Year:  2019        PMID： 31279568     DOI： 10.1016/j.tips.2019.06.005

Source DB:  PubMed          Journal:  Trends Pharmacol Sci        ISSN： 0165-6147            Impact factor:   14.819


  6 in total

Review 1.  Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems.

Authors:  Paraskevi Gkeka; Gabriel Stoltz; Amir Barati Farimani; Zineb Belkacemi; Michele Ceriotti; John D Chodera; Aaron R Dinner; Andrew L Ferguson; Jean-Bernard Maillet; Hervé Minoux; Christine Peter; Fabio Pietrucci; Ana Silveira; Alexandre Tkatchenko; Zofia Trstanova; Rafal Wiewiora; Tony Lelièvre
Journal:  J Chem Theory Comput       Date:  2020-07-16       Impact factor: 6.006

2.  Developing an artificial intelligence method for screening hepatotoxic compounds in traditional Chinese medicine and Western medicine combination.

Authors:  Zhao Chen; Mengzhu Zhao; Liangzhen You; Rui Zheng; Yin Jiang; Xiaoyu Zhang; Ruijin Qiu; Yang Sun; Haie Pan; Tianmai He; Xuxu Wei; Zhineng Chen; Chen Zhao; Hongcai Shang
Journal:  Chin Med       Date:  2022-05-17       Impact factor: 4.546

3.  DROIDS 3.0-Detecting Genetic and Drug Class Variant Impact on Conserved Protein Binding Dynamics.

Authors:  Gregory A Babbitt; Ernest P Fokoue; Joshua R Evans; Kyle I Diller; Lily E Adams
Journal:  Biophys J       Date:  2019-12-18       Impact factor: 4.033

Review 4.  The concept of justifiable healthcare and how big data can help us to achieve it.

Authors:  Wim van Biesen; Catherine Van Der Straeten; Sigrid Sterckx; Johan Steen; Lisa Diependaele; Johan Decruyenaere
Journal:  BMC Med Inform Decis Mak       Date:  2021-03-06       Impact factor: 2.796

Review 5.  Deep learning tools for advancing drug discovery and development.

Authors:  Sagorika Nag; Anurag T K Baidya; Abhimanyu Mandal; Alen T Mathew; Bhanuranjan Das; Bharti Devi; Rajnish Kumar
Journal:  3 Biotech       Date:  2022-04-09       Impact factor: 2.893

6.  Statistics for the analysis of molecular dynamics simulations: providing P values for agonist-dependent GPCR activation.

Authors:  Agustín Bruzzese; James A R Dalton; Jesús Giraldo
Journal:  Sci Rep       Date:  2020-11-17       Impact factor: 4.379
  6 in total

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