Literature DB >> 33382611

Informatics for Chemistry, Biology, and Biomedical Sciences.

Edgar López-López1, Jürgen Bajorath2, José L Medina-Franco3.   

Abstract

Informatics is growing across disciplines, impacting several areas of chemistry, biology, and biomedical sciences. Besides the well-established bioinformatics discipline, other informatics-based interdisciplinary fields have been evolving over time, such as chemoinformatics and biomedical informatics. Other related research areas such as pharmacoinformatics, food informatics, epi-informatics, materials informatics, and neuroinformatics have emerged more recently and continue to develop as independent subdisciplines. The goals and impacts of each of these disciplines have typically been separately reviewed in the literature. Hence, it remains challenging to identify commonalities and key differences. Herein, we discuss in context three major informatics disciplines in the natural and life sciences including bioinformatics, chemoinformatics, and biomedical informatics and briefly comment on related subdisciplines. We focus the discussion on the definitions, historical background, actual impact, main similarities, and differences and evaluate the dissemination and teaching of bioinformatics, chemoinformatics, and biomedical informatics.

Year:  2020        PMID: 33382611     DOI: 10.1021/acs.jcim.0c01301

Source DB:  PubMed          Journal:  J Chem Inf Model        ISSN: 1549-9596            Impact factor:   4.956


  14 in total

1.  Design and synthesis of novel 2,2-dimethylchromene derivatives as potential antifungal agents.

Authors:  Yong Li; Bilan Luo; Zhongfu Luo; Taigui Ma; Lingling Fan; Wenjing Liu; Judi Fan; Bing Guo; Wei Xue; Lei Tang
Journal:  Mol Divers       Date:  2022-05-31       Impact factor: 2.943

Review 2.  Knowledge-based approaches to drug discovery for rare diseases.

Authors:  Vinicius M Alves; Daniel Korn; Vera Pervitsky; Andrew Thieme; Stephen J Capuzzi; Nancy Baker; Rada Chirkova; Sean Ekins; Eugene N Muratov; Anthony Hickey; Alexander Tropsha
Journal:  Drug Discov Today       Date:  2021-10-27       Impact factor: 8.369

3.  Identification of phytocompounds from Houttuynia cordata Thunb. as potential inhibitors for SARS-CoV-2 replication proteins through GC-MS/LC-MS characterization, molecular docking and molecular dynamics simulation.

Authors:  Sanjib Kumar Das; Saurov Mahanta; Bhaben Tanti; Hui Tag; Pallabi Kalita Hui
Journal:  Mol Divers       Date:  2021-05-07       Impact factor: 3.364

4.  Computational Approaches for the Discovery and Development of Pharmacologically Active Natural Products.

Authors:  José L Medina-Franco
Journal:  Biomolecules       Date:  2021-04-23

Review 5.  Resources and computational strategies to advance small molecule SARS-CoV-2 discovery: lessons from the pandemic and preparing for future health crises.

Authors:  Natesh Singh; Bruno O Villoutreix
Journal:  Comput Struct Biotechnol J       Date:  2021-04-26       Impact factor: 7.271

6.  Expanding the Chemical Information Science gateway.

Authors:  José L Medina-Franco
Journal:  F1000Res       Date:  2021-04-16

7.  Chemoinformatic Analysis of Psychotropic and Antihistaminic Drugs in the Light of Experimental Anti-SARS-CoV-2 Activities.

Authors:  Bruno O Villoutreix; Rajagopal Krishnamoorthy; Ryad Tamouza; Marion Leboyer; Philippe Beaune
Journal:  Adv Appl Bioinform Chem       Date:  2021-04-12

8.  In Silico Investigation of the New UK (B.1.1.7) and South African (501Y.V2) SARS-CoV-2 Variants with a Focus at the ACE2-Spike RBD Interface.

Authors:  Bruno O Villoutreix; Vincent Calvez; Anne-Geneviève Marcelin; Abdel-Majid Khatib
Journal:  Int J Mol Sci       Date:  2021-02-08       Impact factor: 5.923

9.  Rationality over fashion and hype in drug design.

Authors:  José L Medina-Franco; Karina Martinez-Mayorga; Eli Fernández-de Gortari; Johannes Kirchmair; Jürgen Bajorath
Journal:  F1000Res       Date:  2021-05-18

10.  Progress on open chemoinformatic tools for expanding and exploring the chemical space.

Authors:  José L Medina-Franco; Norberto Sánchez-Cruz; Edgar López-López; Bárbara I Díaz-Eufracio
Journal:  J Comput Aided Mol Des       Date:  2021-06-18       Impact factor: 4.179

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