AgroChemical Screening Libraries | Targeted and Focused Screening Libraries | Screening Libraries

Agrochemicals are commonly known as chemical products used to control pests and pathogens, as well as to supply nutrients to the soil. The use of agrochemicals as growth regulators, pesticides, and fertilizers has significantly increased crop yields and growth, resulting in overall stability in agricultural production.

The term “agrochemical” (or “agrichemical”) usually refers to a broad range of pesticides, including insecticides, herbicides, fungicides, and nematicides. It may also refer to synthetic fertilizers, hormones, and other chemical growth agents. The search for effective and environmentally safe agrochemicals is becoming increasingly crucial for humanity.

The Life Chemicals cheminformatics team has designed a proprietary collection of specialized

AgroChemical Screening Sets:

Insecticide Screening Library (3,100 compounds)
Herbicide Screening Library (11,200 compounds)
Microbiocide Screening Library (3,100 compounds)
Fungicide Screening Library (3,500 compounds)
Environmentally Toxic Compound Library (649 compounds)
Triazine-derivative Compound Library (5,400 compounds)

In total, this Collection comprises over 25,700 small-molecule compounds (the merged SD file is available for download on this page). Additionally, over 1,400 virtual compounds ready for synthesis are also available in a separate file.

The detailed description of individual Screening Compound Libraries can be found below.

Please, contact us at orders@lifechemicals.com for any additional information and price quotations.

The compound selection can be customized based on your requirements. Сherry picking is available.

You can also be interested in our related products:

Compound selection

High‐throughput screening (HTS) is an increasingly important approach to sustaining and improving the flow of novel products to the agrochemical industry market [1].

Following this promising trend, Life Chemicals has developed four screening compound libraries of agrochemical-like molecules for agrochemical discovery projects. Besides that, an environmental toxin library was also prepared. The screening compounds from our proprietary HTS Compound Collection were filtered by a 2D fingerprint similarity search (Tanimoto 80 % cut-off) against the reference set of known agrochemical compounds (data extracted from www.pesticideinfo.org , ChE BI, and ChEMBL ).

Additionally, a substructure search was performed. Substructural cores of each class of known agrochemical compounds (fungicides, insecticides, herbicides, microbicides) were selected from the literature [2–19] and relevant online databases. The compounds belonging to the corresponding chemical classes were selected with the SYBYL-X and MDL ISIS software packages.

Insecticide Screening Library

An insecticide is any toxic substance used to kill insects. Such substances are mainly applied to combat pests affecting cultivated plants or to destroy disease-causing insects in individual areas. They are classified by structure and mechanism of action. Many insecticides acting on the insect nervous system are growth regulators or endotoxins. The impact of insecticides on the environment and human health, as well as the development of their resistance and cross-resistance, forces the search for new insecticide compounds that will be more effective and safer than existing ones. Such "modern pesticides" are mainly characterized by lower lipophilicity and limited stability. [20-21]

Almost 3,100 insecticide-like screening compounds, belonging to the following chemical classes, were selected:

Alkyl phthalates
Chloronicotinyl compounds
Diacylhydrazines
N-methyl carbamates
Organochlorine compounds (oligochlorinated)
Organophosphorus compounds
Pheromones
Chlorinated pyrazoles

Representative Insecticide-like screening compounds

Figure 1. Insecticide classification and close structural analogs from Life Chemicals are shown [28].

Figure 1. Insecticide classification and close structural analogs from Life Chemicals are shown [28].

Herbicide Screening Library

Herbicides are chemicals applied to manipulate or control unwanted vegetation. Mainly, herbicides are utilized in agriculture and forestry. On the other hand, lawns, parks, golf courses, water bodies, etc., are treated with herbicides as well, inhibiting cell division, photosynthesis, amino acid production, or mimicking natural plant growth hormones, etc. [22-23]

Over 11,200 herbicide analogs belonging to the following chemical classes were picked out from our HTS Compound Collection:

2,6-Dinitroanilines
Imidazolinones
Dinitrophenols
Sulfonylurea
Benzoic acids, chlorine substituted
Benzoyl urea, chlorine substituted
Bipyridilium compounds
Chlorophenoxy acids/esters
Chloropyridinyls
Cyclohexenones
Thiocarbamates
Triazines
Uracils
N-phenyl, N'-alkyl substituted ureas
N-alkyl, N'-thiadiazole substituted ureas
Bis-carbamates

Representative Herbicide-like screening compounds

Figure 2. Action mechanism of herbicides [29]. Three structural analogs of reported herbicides offered by Life Chemicals are shown.

Figure 2. Action mechanism of herbicides [29]. Three structural analogs of reported herbicides offered by Life Chemicals are shown.

Microbiocide Screening Library

Microbicides are chemicals with antimicrobial action. They are utilized both in agriculture to combat microorganisms that cause plant diseases and in medicine for disinfection, disease prevention, and other purposes. The increased content of microbicides in consumer products has led to higher bacterial resistance towards microbicides and potential cross-resistance to antibiotics. Therefore, today, the discovery of new compounds with microbiocidal action has become a pressing problem to be addressed [24-25].

The analysis of our HTS Compound Collection enabled us to find over 3,100 close structural analogs to known microbicides from the listed chemical classes:

Chlorinated phenols
Hydantoins
Isothiazolones
Phenols
Quaternary ammonium compounds

Representative Microbiocide-like screening compounds

Figure 3. Action mechanism of microbicides [30]. Additionally, three microbiocide-analogues from Life Chemicals are presented.

Figure 3. Action mechanism of microbicides [30]. Additionally, three microbiocide-analogues from Life Chemicals are presented.

Fungicide Screening Library

Fungicides are agents designed to prevent or control fungal infections in plants or seeds. Fungal plant diseases are a major cause of yield loss worldwide. Fungicides are applied to control many major crop and post-harvest diseases that cause rapid spoilage. The primary challenges for scientists in the field of agrochemistry are the scarcity of effective fungicides for certain crop diseases caused by fungi and the risk of toxicity associated with fungicides, particularly their impact on the endocrine systems of mammals. [26-27]

Over 3,500 fungicide-like screening compounds are offered from the following chemical classes:

Azoles
Benzimidazoles
Dicarboxamides
Chlorinated benzenes

Representative Fungicide-like screening compounds

Figure 4. Examples of plant diseases caused by fungi and fungicide analogs from Life Chemicals.

Figure 4. Examples of plant diseases caused by fungi and fungicide analogs from Life Chemicals.

Environmentally Toxic Compound Library

Some anthropogenic chemicals, particularly those used in large quantities, can become environmental pollutants, resulting in air and water pollution, soil contamination, and adverse health effects in humans, including endocrine disruption and immunotoxicity. Extensive studies, however, are still needed to fully assess these impacts.

Meanwhile, with the focus on the adverse effects mentioned, we could design a small Screening Set of 649 structural analogs of reported environmental toxins for various research needs. To identify environmentally toxic compounds, methods based on Tanimoto similarity and substructure search were employed. The following databases were analyzed for the Set selection: HSBD, Norman, and PubChem. When performing a substructural search, we focused on parabens, perfluorinated compounds, phthalates, etc., which are established to have a toxic effect on the environment.

Representative potentially environmentally toxic compounds

Triazine-derivative Compound Library

Life Chemicals offers over 5,400 structurally diverse triazine derivatives available from stock, along with a wide range of custom synthesis options. This collection supports both agrochemical innovation and drug discovery research, providing high-quality compounds for screening and lead generation.

Triazines are key heterocyclic compounds widely used in agrochemistry, primarily as herbicides for effective control of broadleaf and grassy weeds in crops such as corn, sorghum, and sugarcane. Classic chlorine-substituted triazines (e.g., atrazine, simazine, propazine) inhibit photosynthesis by binding to the plastoquinone site in the photosystem II complex, disrupting electron transport [31-33]. However, their environmental impact, including potential groundwater contamination and toxicity to aquatic organisms, has led to strict regulations and bans in some regions [34].

Non-chlorinated analogs, including ametryn and metribuzin, rely on alternative functional groups (such as methylthio or keto substituents) to achieve selective herbicidal action, offering lower environmental persistence and reduced leaching potential [35-36]. These compounds help diversify weed control strategies and mitigate herbicide resistance linked to overuse of chlorinated herbicides [37-38].

Modern synthetic approaches, such as microwave-assisted, multicomponent, and metal-catalyzed reactions, enable efficient access to functionalized triazines with broad chemical diversity and tunable properties. Triazine derivatives undergo various organic transformations, including electrophilic addition, coupling, nucleophilic displacement, and intramolecular cyclization, broadening their applicability beyond herbicidal functions [39].

Recent studies have highlighted the potential of s-triazine scaffolds in medicinal chemistry. Hybrid molecules containing triazine cores have shown antifungal, anticancer, antiviral, and antitumor activity, positioning triazines as valuable building blocks for drug discovery [40].

Representative Triazine-derivative compounds

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