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Chemoinformatics: Achievements and Challenges, a Personal View

Chemoinformatics provides computer methods for learning from chemical data and for modeling tasks a chemist is facing. The field has evolved in the past 50 years and has substantially shaped how chemical research is performed by providing access to chemical information on a scale unattainable by tra...

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Detalles Bibliográficos
Autor principal: Gasteiger, Johann
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6273366/
https://www.ncbi.nlm.nih.gov/pubmed/26828468
http://dx.doi.org/10.3390/molecules21020151
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author Gasteiger, Johann
author_facet Gasteiger, Johann
author_sort Gasteiger, Johann
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description Chemoinformatics provides computer methods for learning from chemical data and for modeling tasks a chemist is facing. The field has evolved in the past 50 years and has substantially shaped how chemical research is performed by providing access to chemical information on a scale unattainable by traditional methods. Many physical, chemical and biological data have been predicted from structural data. For the early phases of drug design, methods have been developed that are used in all major pharmaceutical companies. However, all domains of chemistry can benefit from chemoinformatics methods; many areas that are not yet well developed, but could substantially gain from the use of chemoinformatics methods. The quality of data is of crucial importance for successful results. Computer-assisted structure elucidation and computer-assisted synthesis design have been attempted in the early years of chemoinformatics. Because of the importance of these fields to the chemist, new approaches should be made with better hardware and software techniques. Society’s concern about the impact of chemicals on human health and the environment could be met by the development of methods for toxicity prediction and risk assessment. In conjunction with bioinformatics, our understanding of the events in living organisms could be deepened and, thus, novel strategies for curing diseases developed. With so many challenging tasks awaiting solutions, the future is bright for chemoinformatics.
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spelling pubmed-62733662018-12-28 Chemoinformatics: Achievements and Challenges, a Personal View Gasteiger, Johann Molecules Review Chemoinformatics provides computer methods for learning from chemical data and for modeling tasks a chemist is facing. The field has evolved in the past 50 years and has substantially shaped how chemical research is performed by providing access to chemical information on a scale unattainable by traditional methods. Many physical, chemical and biological data have been predicted from structural data. For the early phases of drug design, methods have been developed that are used in all major pharmaceutical companies. However, all domains of chemistry can benefit from chemoinformatics methods; many areas that are not yet well developed, but could substantially gain from the use of chemoinformatics methods. The quality of data is of crucial importance for successful results. Computer-assisted structure elucidation and computer-assisted synthesis design have been attempted in the early years of chemoinformatics. Because of the importance of these fields to the chemist, new approaches should be made with better hardware and software techniques. Society’s concern about the impact of chemicals on human health and the environment could be met by the development of methods for toxicity prediction and risk assessment. In conjunction with bioinformatics, our understanding of the events in living organisms could be deepened and, thus, novel strategies for curing diseases developed. With so many challenging tasks awaiting solutions, the future is bright for chemoinformatics. MDPI 2016-01-27 /pmc/articles/PMC6273366/ /pubmed/26828468 http://dx.doi.org/10.3390/molecules21020151 Text en © 2016 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons by Attribution (CC-BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Review
Gasteiger, Johann
Chemoinformatics: Achievements and Challenges, a Personal View
title Chemoinformatics: Achievements and Challenges, a Personal View
title_full Chemoinformatics: Achievements and Challenges, a Personal View
title_fullStr Chemoinformatics: Achievements and Challenges, a Personal View
title_full_unstemmed Chemoinformatics: Achievements and Challenges, a Personal View
title_short Chemoinformatics: Achievements and Challenges, a Personal View
title_sort chemoinformatics: achievements and challenges, a personal view
topic Review
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6273366/
https://www.ncbi.nlm.nih.gov/pubmed/26828468
http://dx.doi.org/10.3390/molecules21020151
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