TargetMol

TopScience Database

High-throughput screening (HTS), virtual screening, and computer-aided drug design (CADD) are pivotal in the rapid assessment of biological activity and drug-likability, playing a crucial role in the identification of high-potential hit and lead compounds. These screening technologies necessitate the availability of large-scale physical compound libraries as a prerequisite for subsequent research.

Topscience Database is an open-source database and it aggregates small-molecule compound data from hundreds of global suppliers, featuring tens of millions of chemical structures. Our mission is to provide researchers worldwide with a stable and reliable database for advanced drug discovery.

Macrocyclic Compound Databas

This field represents a promising therapeutic avenue in drug discovery, particularly due to its relevance to protein-protein interactions (PPIs).

Molecular Glue Database

Enabling the targeting of previously 'undruggable' targets, such as transcription factors and scaffold proteins.

Why Choose Us

Regular Data Maintenance

Over 25 million screening compounds

Extensive Scale

10M+ Structures from hundreds of global suppliers

In-Stock Availability

Over 90% purity for most physical compounds

Robust Supply Chain Management

A decade of expertise in integrated sourcing, customization, and delivery

Guaranteed Lead Times

Streamlined customs clearance with most deliveries within 20 days

Database Classification

Collects data from hundreds of global suppliers, featuring tens of millions of chemical structures, aiming to provide researchers worldwide with a stable and reliable database for advanced drug discovery.

Screening Compound Database

Over 26 million diverse screening structures categorized into three tiers to meet various cutting-edge research requirements.

Core Database

A collection of 10,000+ bioactive small molecules and 1.64 million high-diversity screening compounds.

Extended Database

8.68 million diverse chemical structures, providing enhanced possibilities for high-throughput screening.

Natural Product Database

10 million high-quality screening compounds subjected to multi-stage filtering, enabling researchers to access refined and potent chemical information.

Natural Product Monomer Database

A dataset of 19,400 natural product monomers, covering a wide range of phytochemicals and marine-derived compounds.

Natural Product Derivative Database

163,000 diverse natural product derivatives, featuring high novelty and structural complexity.

Bioactive Compound Database

Includes clinical candidates and 117,000 compounds with characterized biological activity, suitable for bioactivity profiling and analysis.

Fragment Compound Database

A collection of 463,000 fragment-based chemical structures, providing diverse resources for Fragment-Based Drug Discovery (FBDD).

L1000W Database

10 million high-quality screening compounds subjected to multi-stage filtering, enabling researchers to access refined and potent chemical information.

Covalent Compound Database

270,000 covalent compound datasets, optimized for covalent drug discovery programs.

Stay tuned for ongoing updates.

We will continue to update the database for you.

TopScience Database Cases

01Cases

Li Z, et al. DDIT4 S-Nitrosylation Aids p38-MAPK Signaling Complex Assembly to Promote Hepatic Reactive Oxygen Species Production. Adv Sci (Weinh). 2021 Sep;8(18):e2101957. PMID: 34310076. IF=16.806

02Cases

Tang Y, et al. Structure-based discovery of CZL80, a caspase-1 inhibitor with therapeutic potential for febrile seizures and later enhanced epileptogenic susceptibility. Br J Pharmacol. 2020 Aug;177(15):3519-3534. PMID: 32346861. IF=7.73

Pharmacological and genetic interventions reveal that Caspase-1 is both necessary and sufficient for febrile seizure (FS) generation
Structure-based virtual screening of over 1 million compounds from the Topscience database identifies top 50 low-molecular-weight Caspase-1 inhibitors for activity assays
Screening identifies CZL80 as a Caspase-1 inhibitor that prevents febrile seizures and reduces epileptogenic susceptibility
CZL80 exhibits no significant acute or chronic side effects
CZL80 reduces neuronal excitability

03Cases

Li M, et al. A low-molecular-weight compound exerts anticancer activity against breast and lung cancers by disrupting EGFR/Eps8 complex formation.

Virtual screening of 390,000 compounds (Topscience database) followed by cell-based assays identifies lead compound EE02 from the top 29 candidates
EE02 binds directly to the EGFR JXM domain and disrupts EGFR/Eps8 complex formation
EE02 selectively inhibits cell growth and induces apoptosis in EGFR-positive and Eps8-positive breast cancer and NSCLC cells
EE02 suppresses PI3K/Akt/mTOR and MAPK/Erk pathways downstream of the EGFR/Eps8 complex
The in vivo tumor inhibitory effect of EE02 is comparable to that of erlotinib at the same dosage