Moving Average-Based Multitasking In Silico Classification Modeling: Where Do We Stand and What Is Next?
Conventional in silico modeling is often viewed as ‘one-target’ or ‘single-task’ computer-aided modeling since it mainly relies on forecasting an endpoint of interest from similar input data. Multitasking or multitarget in silico modeling, in contrast, embraces a set of computational techniques that...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-04-01
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| Series: | International Journal of Molecular Sciences |
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| Online Access: | https://www.mdpi.com/1422-0067/23/9/4937 |
| _version_ | 1797504491553030144 |
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| author | Amit Kumar Halder Ana S. Moura Maria Natália D. S. Cordeiro |
| author_facet | Amit Kumar Halder Ana S. Moura Maria Natália D. S. Cordeiro |
| author_sort | Amit Kumar Halder |
| collection | DOAJ |
| description | Conventional in silico modeling is often viewed as ‘one-target’ or ‘single-task’ computer-aided modeling since it mainly relies on forecasting an endpoint of interest from similar input data. Multitasking or multitarget in silico modeling, in contrast, embraces a set of computational techniques that efficiently integrate multiple types of input data for setting up unique in silico models able to predict the outcome(s) relating to various experimental and/or theoretical conditions. The latter, specifically, based upon the Box–Jenkins moving average approach, has been applied in the last decade to several research fields including drug and materials design, environmental sciences, and nanotechnology. The present review discusses the current status of multitasking computer-aided modeling efforts, meanwhile describing both the existing challenges and future opportunities of its underlying techniques. Some important applications are also discussed to exemplify the ability of multitasking modeling in deriving holistic and reliable in silico classification-based models as well as in designing new chemical entities, either through fragment-based design or virtual screening. Focus will also be given to some software recently developed to automate and accelerate such types of modeling. Overall, this review may serve as a guideline for researchers to grasp the scope of multitasking computer-aided modeling as a promising in silico tool. |
| first_indexed | 2024-03-10T04:05:20Z |
| format | Article |
| id | doaj.art-5f2daffb772f4a6a8667784ba94a71f1 |
| institution | Directory Open Access Journal |
| issn | 1661-6596 1422-0067 |
| language | English |
| last_indexed | 2024-03-10T04:05:20Z |
| publishDate | 2022-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | International Journal of Molecular Sciences |
| spelling | doaj.art-5f2daffb772f4a6a8667784ba94a71f12023-11-23T08:24:28ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672022-04-01239493710.3390/ijms23094937Moving Average-Based Multitasking In Silico Classification Modeling: Where Do We Stand and What Is Next?Amit Kumar Halder0Ana S. Moura1Maria Natália D. S. Cordeiro2LAQV@REQUIMTE, Faculty of Sciences, University of Porto, 4169-007 Porto, PortugalLAQV@REQUIMTE, Faculty of Sciences, University of Porto, 4169-007 Porto, PortugalLAQV@REQUIMTE, Faculty of Sciences, University of Porto, 4169-007 Porto, PortugalConventional in silico modeling is often viewed as ‘one-target’ or ‘single-task’ computer-aided modeling since it mainly relies on forecasting an endpoint of interest from similar input data. Multitasking or multitarget in silico modeling, in contrast, embraces a set of computational techniques that efficiently integrate multiple types of input data for setting up unique in silico models able to predict the outcome(s) relating to various experimental and/or theoretical conditions. The latter, specifically, based upon the Box–Jenkins moving average approach, has been applied in the last decade to several research fields including drug and materials design, environmental sciences, and nanotechnology. The present review discusses the current status of multitasking computer-aided modeling efforts, meanwhile describing both the existing challenges and future opportunities of its underlying techniques. Some important applications are also discussed to exemplify the ability of multitasking modeling in deriving holistic and reliable in silico classification-based models as well as in designing new chemical entities, either through fragment-based design or virtual screening. Focus will also be given to some software recently developed to automate and accelerate such types of modeling. Overall, this review may serve as a guideline for researchers to grasp the scope of multitasking computer-aided modeling as a promising in silico tool.https://www.mdpi.com/1422-0067/23/9/4937multitasking in silico modelingmoving average approachvirtual screeningsoftware |
| spellingShingle | Amit Kumar Halder Ana S. Moura Maria Natália D. S. Cordeiro Moving Average-Based Multitasking In Silico Classification Modeling: Where Do We Stand and What Is Next? International Journal of Molecular Sciences multitasking in silico modeling moving average approach virtual screening software |
| title | Moving Average-Based Multitasking In Silico Classification Modeling: Where Do We Stand and What Is Next? |
| title_full | Moving Average-Based Multitasking In Silico Classification Modeling: Where Do We Stand and What Is Next? |
| title_fullStr | Moving Average-Based Multitasking In Silico Classification Modeling: Where Do We Stand and What Is Next? |
| title_full_unstemmed | Moving Average-Based Multitasking In Silico Classification Modeling: Where Do We Stand and What Is Next? |
| title_short | Moving Average-Based Multitasking In Silico Classification Modeling: Where Do We Stand and What Is Next? |
| title_sort | moving average based multitasking in silico classification modeling where do we stand and what is next |
| topic | multitasking in silico modeling moving average approach virtual screening software |
| url | https://www.mdpi.com/1422-0067/23/9/4937 |
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