Hit Finding
Computer-aided drug design (CADD) leverages computational tools and algorithms to evaluate compounds virtually before laboratory testing. This process includes modeling interactions between drug candidates and biological targets, predicting key properties and binding affinity, designing structural modifications, and much more. By integrating these capabilities, researchers can efficiently prioritize the most promising compounds for synthesis and further development. High-throughput virtual screening (HTVS) serves as a complementary and cost-effective strategy for hit identification, enabling the rapid exploration of large chemical libraries.

Structure Based Virtual Screening
Welcome to HitChem, your gateway to cutting-edge solutions in molecular docking and virtual screening. The SBDD technology platform built by HitChem is a  multiple techs approach to help our clients perform early drug discovery based on existing receptor structure information.
Our services
Molecular Docking And Virtual Screening
We evaluate ligand-receptor interactions through a multi-level computational approach (QSAR, ED, docking, clustering, MD, FEP, etc.), balancing prediction speed and accuracy to provide multiple computational technologies. We can screening(screen) our commercial library (28 million, 3-4weeks) or virtual compound library (10 billion Ultra-large virtual screening compound library) for discovery of new compound molecules Structure-based virtual screening to discover fusion inhibitors.
Results Analysis
Upon completion of the virtual screening process, our team of medicinal chemists and CADD researchers leverage docking scores alongside HitChem's proprietary clustering technology to efficiently group compounds based on structural similarities. This approach minimizes testing volume, reduces costs, and enhances overall efficiency. Through a careful analysis of conformations and binding modes, we then select compounds for further precise docking and evaluation, ultimately identifying the most promising virtual hits for the next stages of development.
Key Features
  ● Ultra large chemical space
  ● Customized solutions   ● Expert team   ● Faster and reliable algorithms
Deliverables
● Raw data

  ● Detailed reports: detailed summaries of methods, results, and analyses

  ● Visual Analysis: visual representation and molecular interaction diagrams

  ● Selection of lead candidate compounds

  ● Consulting and interpretation

Ligand Based Virtual Screening
Pharmacophore modeling and virtual screening are indispensable approaches in the process of identifying novel drug candidates. Pharmacophore modeling is a three-dimensional characterization of the molecular features required for the specific binding of a ligand to a target, while virtual screening is a computational technique used to screen potential drug candidates from large chemical libraries for compliance with pharmacophore models.
Our services
Pharmacophore Modelling And Virtual Screening
In situations where protein structural data is lacking. HitChem boasts an array of Ligand-Based Drug Design tools tailored to enhance the drug discovery process across various phases. Several pharmacophoric techniques and alignment methods based on ligand shape and electrostatic similarity can be used to compare different series of compounds and their structure-activity relationship (SAR) data or for virtual screening to rapidly identify novel potentially active compounds. Conformational analysis and QM geometry optimization provides an understanding compound flexibility and its predisposition for the optimal bioactive conformation. We can screen our commercial library (28 million compounds, turnaround in 3–4 weeks) or our virtual compound library (10 billion Ultra-large virtual screening compound library) for discovery of new compound molecules.
Results Analysis
Upon completion of the virtual screening process, our team of medicinal chemists and CADD researchers leverage docking scores alongside HitChem's proprietary clustering technology to efficiently group compounds based on structural similarities. This approach minimizes testing volume, reduces costs, and enhances overall efficiency. Through a careful analysis of conformations and binding modes, we then select compounds for further precise docking and evaluation, ultimately identifying the most promising virtual hits for the next stages of development.
Key Features
  ● Ultra large chemical space
  ● Customized solutions   ● Expert team   ● Faster and reliable algorithms
Deliverables
  ● Raw data
  ● Detailed reports: detailed summaries of methods, results, and analyses   ● Visual analysis: visual representation and molecular interaction diagrams   ● Selected compound list

HitChem currently offers a collection of 60,000 small molecules, all of which are drug-like compounds carefully designed and selected by a team of over ten medicinal chemists. This library includes a diversity library, SP3 library, molecular glue library, cyclic peptide library, and covalent library. These compounds are stored in the laboratory and are available in both solution and powder forms. They are suitable for high-throughput screening of popular targets or pathways, such as CNS, GPCR, CRBN, PPI, and more, with hit rates consistently exceeding 5%-8% in previous client screening projects.
Additionally, HitChem has curated a global database of 26 million purchasable compounds, which can be used for virtual screening or similarity searches to quickly confirm hits. The purchasability rate of these compounds exceeds 80%.
HitChem also offers a billion-scale virtual library that can be used for virtual screening, and provides synthesis services as well.

Our services
Library
Our compound library is available in both powder and solution formats. The solution comes in a 10 µL, 10 mM DMSO concentration, pre-prepared in 384-well plates, making it ideal for high-throughput screening.
We offer the flexibility to supply the compound library alone, or, if preferred, we can assist with high-throughput screening. Our team brings extensive experience in screening and assay development. We have a proven track record in assay model creation, assay transfer, and screening across multiple targets and pathways.
Let us support your research with our advanced solutions and expert services, whether you're looking for compounds or full-service screening.
Library Design
HitChem has extensive hands-on experience in library design and can assist you in designing and synthesizing compound libraries tailored to your specific needs.
Key Features
  ● A smaller number of compounds spans a broader range of chemical space
  ● Highly diverse for HTS or HCS
  ● Powder or solution(10uL*10mM in DMSO, echo plate for HTS)
Deliverables
  ● Chemical structure
  ● General information(plate map, mw/tpsa/logp)

Library


We offer a number of high-quality libraries different in size and design intention.

Product name

Size

Powder

Solution

Price

53,359 compounds

1mg

10uL*10 mM in DMSO, 384-well, Echo LP-0200, first and last two columns empty, 320 compounds per plate

14,000 compounds

1mg

10uL*10 mM in DMSO, 384-well, Echo LP-0200, first and last two columns empty, 320 compounds per plate

2,800 compounds

1mg

10uL*10 mM in DMSO, 384-well, Echo LP-0200, first and last two columns empty, 320 compounds per plate

1,500 compounds

1mg

10uL*10 mM in DMSO, 384-well, Echo LP-0200, first and last two columns empty, 320 compounds per plate

1,000 compounds

1mg

10uL*10 mM in DMSO, 384-well, Echo LP-0200, first and last two columns empty, 320 compounds per plate

Case study