Fsp3: A new parameter for drug-likeness

W Wei, S Cherukupalli, L **g, X Liu, P Zhan - Drug Discovery Today, 2020 - Elsevier
Highlights•Drug-likeness refers to the similarity between compounds and drugs; drug-like
compounds are more likely to be transformed into drugs.•Chemical structures with enhanced …

Applications of virtual screening in bioprospecting: Facts, shifts, and perspectives to explore the chemo-structural diversity of natural products

K Santana, LD Do Nascimento, A Lima e Lima… - Frontiers in …, 2021 - frontiersin.org
Natural products are continually explored in the development of new bioactive compounds
with industrial applications, attracting the attention of scientific research efforts due to their …

Photo‐Stimuli Smart Supramolecular Self‐Assembly of Azobenzene/β‐Cyclodextrin Inclusion Complex for Controlling Plant Bacterial Diseases

J Yang, HJ Ye, HM **ang, X Zhou… - Advanced Functional …, 2023 - Wiley Online Library
Controllable and on‐demand delivery of supramolecular systems have received
considerable attention in modern agricultural management, especially for managing …

Novel pyrazole acyl (thio) urea derivatives containing a biphenyl scaffold as potential succinate dehydrogenase inhibitors: design, synthesis, fungicidal activity, and …

NB Sun, LJ Min, XP Sun, ZW Zhai… - Journal of Agricultural …, 2024 - ACS Publications
As part of a program to discover novel succinate dehydrogenase inhibitor fungicides, a
series of new pyrazole acyl (thio) urea compounds containing a diphenyl motif were …

Design, synthesis, and pesticidal activities of pyrimidin-4-amine derivatives bearing a 5-(trifluoromethyl)-1, 2, 4-oxadiazole moiety

XH Liu, YH Wen, L Cheng, TM Xu… - Journal of Agricultural …, 2021 - ACS Publications
It is important to discover new pesticides with new modes of action because of the
increasing evolution of pesticide resistance. In this study, a series of novel pyrimidin-4 …

Finding the missing property concepts in pesticide-likeness

D Chen, G Hao, B Song - Journal of Agricultural and Food …, 2022 - ACS Publications
Poor bioavailability of pesticides is one of the major bottlenecks in the development of
pesticides. Applications of the concept of pesticide-likeness have been widely accepted as …

Synthesis, Crystal Structure, and Agricultural Antimicrobial Evaluation of Novel Quinazoline Thioether Derivatives Incorporating the 1,2,4-Triazolo[4,3-a]pyridine …

Z Fan, J Shi, N Luo, M Ding, X Bao - Journal of agricultural and …, 2019 - ACS Publications
A total of 22 quinazoline thioether derivatives incorporating a 1, 2, 4-triazolo [4, 3-a] pyridine
moiety were designed, synthesized, and evaluated as antimicrobial agents in agriculture …

Design, synthesis, and 3D-QASR of 2-Ar-1, 2, 3-triazole derivatives containing hydrazide as potential fungicides

X Yin, X Liu, X Wu, X Liu, Q Tian, Q Luo… - Journal of agricultural …, 2024 - ACS Publications
A series of novel 2-Ar-1, 2, 3-triazole derivatives were designed and synthesized based on
our previously discovered active compound 6d against Rhizoctonia solani. Most of these …

Novel dioxolane ring compounds for the management of phytopathogen diseases as ergosterol biosynthesis inhibitors: synthesis, biological activities, and molecular …

LJ Min, H Wang, J Bajsa-Hirschel, CS Yu… - Journal of Agricultural …, 2022 - ACS Publications
Thirty novel dioxolane ring compounds were designed and synthesized. Their chemical
structures were confirmed by 1H NMR, HRMS, and single crystal X-ray diffraction analysis …

ACFIS 2.0: an improved web-server for fragment-based drug discovery via a dynamic screening strategy

XX Shi, ZZ Wang, F Wang, GF Hao… - Nucleic Acids …, 2023 - academic.oup.com
Drug discovery, which plays a vital role in maintaining human health, is a persistent
challenge. Fragment-based drug discovery (FBDD) is one of the strategies for the discovery …