Web-Based Quantitative Structure–Activity Relationship Resources Facilitate Effective Drug Discovery

Wang, Yuliang; Li, Jingyi; Shi, Xing-Xing; Wang, Zheng; Hao, Ge‐Fei; Yang, Guang‐Fu

doi:10.1007/s41061-021-00349-3

Cited by 13 publications

(8 citation statements)

References 80 publications

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“…For the design and following synthesis of NPDs, the establishment of active centers in NP structures is of great importance. This task can be solved by analyzing the relationships between the structure and biological activity of the original NPs, and their natural and simplest semi-synthetic derivatives [ 215 , 216 ]. Structure-activity relationship (SAR) studies allow us to reveal approaches to the synthesis of equivalents and simplified analogs of NPs, as well as so-called pseudo-natural compounds [ 217 , 218 , 219 ].…”

Section: Natural Phytotoxins As Prototypes Of Synthetic Herbicidesmentioning

confidence: 99%

Modern Approaches for the Development of New Herbicides Based on Natural Compounds

Berestetskiy

2023

Plants

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Weeds are a permanent component of anthropogenic ecosystems. They require strict control to avoid the accumulation of their long-lasting seeds in the soil. With high crop infestation, many elements of crop production technologies (fertilization, productive varieties, growth stimulators, etc.) turn out to be practically meaningless due to high yield losses. Intensive use of chemical herbicides (CHs) has led to undesirable consequences: contamination of soil and wastewater, accumulation of their residues in the crop, and the emergence of CH-resistant populations of weeds. In this regard, the development of environmentally friendly CHs with new mechanisms of action is relevant. The natural phytotoxins of plant or microbial origin may be explored directly in herbicidal formulations (biorational CHs) or indirectly as scaffolds for nature-derived CHs. This review considers (1) the main current trends in the development of CHs that may be important for the enhancement of biorational herbicides; (2) the advances in the development and practical application of natural compounds for weed control; (3) the use of phytotoxins as prototypes of synthetic herbicides. Some modern approaches, such as computational methods of virtual screening and design of herbicidal molecules, development of modern formulations, and determination of molecular targets, are stressed as crucial to make the exploration of natural compounds more effective.

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Section: Natural Phytotoxins As Prototypes Of Synthetic Herbicidesmentioning

confidence: 99%

Modern Approaches for the Development of New Herbicides Based on Natural Compounds

Berestetskiy

2023

Plants

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“…For design and following synthesis of NPDs, the establishment of active centers in NP structures is of great importance. This task can be solved by analyzing the relationships between the structure and biological activity of the original NPs, their natural and simplest semi-synthetic derivatives [215,216]. Structure-activity relationship (SAR) studies allow to reveal approaches to the synthesis of equivalents and simplified analogues of NPs, as well as so-called pseudo-natural compounds [217][218][219].…”

Section: -Tetflupyrolimetmentioning

confidence: 99%

Modern Approaches for the Development of New Herbicides Based on Natural Compounds

Berestetskiy¹

2022

Preprint

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Weeds are a permanent component of anthropogenic ecosystems, which requires strict control to avoid the accumulation of their long–lasting seeds in the soil. With high crop infestation, many elements of crop production technologies (fertilization, productive varieties, growth stimulators, etc.) turn out to be practically meaningless due to high yield losses. Intensive use of chemical herbicides (CH) has led to undesirable consequences: contamination of soil and wastewater, accumulation of their residues in the crop, the emergence of CH-resistant populations of weeds. In this regard, the development of environmentally friendly CH with new mechanisms of action is relevant. Natural phytotoxins of plant or microbial origin may be directly explored in herbicidal formulations (biorational CH) or indirectly as scaffolds for nature-derived CH. This review considers: 1) the main current trends in the development of CH that may be important for enhancement of biorational herbicides; 2) advances in the development and practical application of natural compounds for weed control; 3) the use of phytotoxins as prototypes of synthetic herbicides. Some modern approaches such as computational methods of virtual screening and design herbicidal molecules, development of modern formulations, determination of molecular targets are stressed as important to make exploration of natural compounds more effective.

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“…21 AI as an assist-tool is also a promising eld of research with the potential to have a tremendous impact on drug discovery, industrial chemistry, and materials science. [22][23][24][25] For example, Li et al used a unied and fully automated process to complete the synthesis of 14 different small molecules. 26 Mijalis et al reported an automated method for synthesizing polypeptides.…”

Section: Introductionmentioning

confidence: 99%

“…to employ AI techniques to generate chemical pathways for complex molecules in 1969 21 . AI as assist-tools is also a promising field of research with the potential to have a tremendous impact on drug discovery, industrial chemistry, and materials science [22][23][24][25] . For example, Li et al used a unified and fully automated process to complete the synthesis of 14 different small molecules 26 .…”

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confidence: 99%

The way to AI-controlled synthesis: how far do we need to go?

et al. 2022

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Web-Based Quantitative Structure–Activity Relationship Resources Facilitate Effective Drug Discovery

Cited by 13 publications

References 80 publications

Modern Approaches for the Development of New Herbicides Based on Natural Compounds

Modern Approaches for the Development of New Herbicides Based on Natural Compounds

Modern Approaches for the Development of New Herbicides Based on Natural Compounds

The way to AI-controlled synthesis: how far do we need to go?

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